(3S,4R)-4-methyl-1-(1-phenylcyclohexanecarbonyl)piperidine-3,4-diol

• ChemBase编号: 847180
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N1(C(=O)C2(c3ccccc3)CCCCC2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C19H27NO3/c1-18(23)12-13-20(14-16(18)21)17(22)19(10-6-3-7-11-19)15-8-4-2-5-9-15/h2,4-5,8-9,16,21,23H,3,6-7,10-14H2,1H3/t16-,18+/m0/s1
• InChIKey: ZICHLIOLDUHIFQ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-(1-phenylcyclohexanecarbonyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-(1-phenylcyclohexanecarbonyl)piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-[(1-phenylcyclohexyl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466497
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1287253
• LogD (pH = 7.4): 2.1287255
• Log P: 2.1287258
• 摩尔折射率: 89.5171 cm^3
• 极化性: 35.254753 Å^3
• 极化表面积: 60.77 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: 2.71
• LOG S: -3.83
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2