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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

ChemBase ID: 321587
Molecular Formular: C23H29ClN2O2
Molecular Mass: 400.94156
Monoisotopic Mass: 400.19175586
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

Cite this record

CBID:321587 http://www.chembase.cn/molecule-321587.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-N-[(3-chlorophenyl)methyl]propanamide
IUPAC Traditional name
3-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-N-[(3-chlorophenyl)methyl]propanamide
Synonyms
3-{1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-N-(3-chlorobenzyl)propanamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11171034 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.813235  H Acceptors
H Donor LogD (pH = 5.5) 3.2859178 
LogD (pH = 7.4) 3.28592  Log P 3.2859201 
Molar Refractivity 112.9664 cm3 Polarizability 43.484806 Å3
Polar Surface Area 49.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.77  LOG S -5.58 
Polar Surface Area 49.41 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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