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1-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}azepan-2-one
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ChemBase ID:
470714
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Molecular Formular:
C21H30N2O3
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Molecular Mass:
358.4745
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Monoisotopic Mass:
358.22564283
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SMILES and InChIs
SMILES:
N1(C(=O)CN2C(=O)CCCCC2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
Canonical SMILES:
O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)CN1CCCCCC1=O
InChI:
InChI=1S/C21H30N2O3/c1-21(26)11-13-23(15-18(21)14-17-8-4-2-5-9-17)20(25)16-22-12-7-3-6-10-19(22)24/h2,4-5,8-9,18,26H,3,6-7,10-16H2,1H3/t18-,21+/m0/s1
InChIKey:
JUGXNWBZDOTDED-GHTZIAJQSA-N
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Cite this record
CBID:470714 http://www.chembase.cn/molecule-470714.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}azepan-2-one
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IUPAC Traditional name
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1-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}azepan-2-one
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Synonyms
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1-{2-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}azepan-2-one
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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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14.696472
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.3079293
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LogD (pH = 7.4)
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1.3079294
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Log P
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1.3079294
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Molar Refractivity
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101.5317 cm3
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Polarizability
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39.531002 Å3
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Polar Surface Area
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60.85 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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2.48
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LOG S
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-3.93
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Polar Surface Area
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60.85 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent