(1s,4s)-4-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]cyclohexan-1-ol

• ChemBase编号: 389196
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: C(=O)(N1CCC(C(Cc2ccccc2)O)CC1)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C20H29NO3/c22-18-8-6-17(7-9-18)20(24)21-12-10-16(11-13-21)19(23)14-15-4-2-1-3-5-15/h1-5,16-19,22-23H,6-14H2/t17-,18+,19?
• InChIKey: VNSQZWJABJYGRZ-DFNIBXOVSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]cyclohexan-1-ol
• 别名: cis-4-{[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]carbonyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.834475
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9954078
• LogD (pH = 7.4): 1.9954093
• Log P: 1.9954093
• 摩尔折射率: 94.7111 cm^3
• 极化性: 37.020855 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.15
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4