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3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-N-phenylpropanamide
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ChemBase ID:
370109
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Molecular Formular:
C21H28N2O2
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Molecular Mass:
340.45922
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Monoisotopic Mass:
340.21507815
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SMILES and InChIs
SMILES:
C(=O)(N1CCC(CC1)CCC(=O)Nc1ccccc1)C1=CCCCC1
Canonical SMILES:
O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)C1=CCCCC1
InChI:
InChI=1S/C21H28N2O2/c24-20(22-19-9-5-2-6-10-19)12-11-17-13-15-23(16-14-17)21(25)18-7-3-1-4-8-18/h2,5-7,9-10,17H,1,3-4,8,11-16H2,(H,22,24)
InChIKey:
KELGKKZXNLMVMK-UHFFFAOYSA-N
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Cite this record
CBID:370109 http://www.chembase.cn/molecule-370109.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-N-phenylpropanamide
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IUPAC Traditional name
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3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-N-phenylpropanamide
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Synonyms
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3-[1-(1-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-N-phenylpropanamide
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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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14.203858
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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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3.5215342
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LogD (pH = 7.4)
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3.5215364
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Log P
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3.5215364
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Molar Refractivity
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102.1727 cm3
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Polarizability
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38.659737 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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5
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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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3.81
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LOG S
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-5.25
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Polar Surface Area
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49.41 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent