(3R,4R)-N-cyclohexyl-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carboxamide

• ChemBase编号: 699851
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)NC1CCCCC1
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)NC1CCCCC1
• InChI: InChI=1S/C18H32N2O3/c1-14-13-20(17(21)19-16-5-3-2-4-6-16)10-9-18(14,22)15-7-11-23-12-8-15/h14-16,22H,2-13H2,1H3,(H,19,21)/t14-,18+/m1/s1
• InChIKey: CFAZYQFGSAMPMI-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-cyclohexyl-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-cyclohexyl-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carboxamide
• 别名: (3R*,4R*)-N-cyclohexyl-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.243609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2494022
• LogD (pH = 7.4): 1.2494035
• Log P: 1.2494036
• 摩尔折射率: 90.1707 cm^3
• 极化性: 35.364246 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.57
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2