(1s,4s)-4-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}cyclohexan-1-ol

• ChemBase编号: 550936
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)C(CCc2ncccc2)CCCC1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C19H28N2O2/c22-18-11-7-15(8-12-18)19(23)21-14-4-2-6-17(21)10-9-16-5-1-3-13-20-16/h1,3,5,13,15,17-18,22H,2,4,6-12,14H2/t15-,17?,18+
• InChIKey: XDHZVAVVJNSOES-AMDKFJSJSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}cyclohexan-1-ol
• 别名: cis-4-{[2-(2-pyridin-2-ylethyl)piperidin-1-yl]carbonyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1205738
• LogD (pH = 7.4): 2.1672952
• Log P: 2.1679273
• 摩尔折射率: 90.3311 cm^3
• 极化性: 35.579212 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.1
• LOG S: -2.0
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4