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

• ChemBase编号: 559482
• 分子式: C20H34N2O4
• 平均质量: 366.49496
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-N-{[(3S,4S)-3-hydroxy-1-(oxane-4-carbonyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-cyclohexyl-N-{[(3S,4S)-3-hydroxy-1-(oxane-4-carbonyl)piperidin-4-yl]methyl}acetamide
• 别名: 2-cyclohexyl-N-{[(3S*,4S*)-3-hydroxy-1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.500628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.59745055
• LogD (pH = 7.4): 0.5974515
• Log P: 0.59745157
• 摩尔折射率: 99.6936 cm^3
• 极化性: 39.136475 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.47
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5