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3-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-N-[(3-chlorophenyl)methyl]propanamide
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ChemBase ID:
321587
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Molecular Formular:
C23H29ClN2O2
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Molecular Mass:
400.94156
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Monoisotopic Mass:
400.19175586
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SMILES and InChIs
SMILES:
C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
Canonical SMILES:
O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
InChI:
InChI=1S/C23H29ClN2O2/c24-20-3-1-2-18(13-20)15-25-22(27)7-5-16-8-10-26(11-9-16)23(28)21-14-17-4-6-19(21)12-17/h1-4,6,13,16-17,19,21H,5,7-12,14-15H2,(H,25,27)/t17-,19+,21+/m1/s1
InChIKey:
DFUAYDGTMRKFLS-LMNJBCLMSA-N
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Cite this record
CBID:321587 http://www.chembase.cn/molecule-321587.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-N-[(3-chlorophenyl)methyl]propanamide
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IUPAC Traditional name
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3-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-N-[(3-chlorophenyl)methyl]propanamide
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Synonyms
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3-{1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-N-(3-chlorobenzyl)propanamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.813235
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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3.2859178
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LogD (pH = 7.4)
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3.28592
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Log P
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3.2859201
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Molar Refractivity
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112.9664 cm3
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Polarizability
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43.484806 Å3
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Polar Surface Area
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49.41 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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2
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H Donor
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1
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Log P
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2.77
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LOG S
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-5.58
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Polar Surface Area
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49.41 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent