2-cyclohexyl-N-{[(3S,4S)-3-hydroxy-1-(oxane-4-carbonyl)piperidin-4-yl]methyl}acetamide

• ChemBase ID: 559482
• Molecular Formular: C20H34N2O4
• Molecular Mass: 366.49496
• Monoisotopic Mass: 366.25185758
• SMILES: N1(C(=O)C2CCOCC2)C[C@H]([C@H](CNC(=O)CC2CCCCC2)CC1)O
• Canonical SMILES: O=C(CC1CCCCC1)NC[C@@H]1CCN(C[C@H]1O)C(=O)C1CCOCC1
• InChI: InChI=1S/C20H34N2O4/c23-18-14-22(20(25)16-7-10-26-11-8-16)9-6-17(18)13-21-19(24)12-15-4-2-1-3-5-15/h15-18,23H,1-14H2,(H,21,24)/t17-,18+/m0/s1
• InChIKey: ZVJONYUGMCYNQP-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-{[(3S,4S)-3-hydroxy-1-(oxane-4-carbonyl)piperidin-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-cyclohexyl-N-{[(3S,4S)-3-hydroxy-1-(oxane-4-carbonyl)piperidin-4-yl]methyl}acetamide
• Synonyms: 2-cyclohexyl-N-{[(3S*,4S*)-3-hydroxy-1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidin-4-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.500628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.59745055
• LogD (pH = 7.4): 0.5974515
• Log P: 0.59745157
• Molar Refractivity: 99.6936 cm^3
• Polarizability: 39.136475 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -2.47
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5