(1s,4s)-4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)cyclohexan-1-ol

• ChemBase编号: 685062
• 分子式: C21H28F3NO2
• 平均质量: 383.4477296
• 单一同位素质量: 383.2072138
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H28F3NO2/c22-21(23,24)19-6-2-1-5-16(19)8-7-15-4-3-13-25(14-15)20(27)17-9-11-18(26)12-10-17/h1-2,5-6,15,17-18,26H,3-4,7-14H2/t15?,17-,18+
• InChIKey: AYEANHFUPWWDLZ-ZNXRZULTSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)cyclohexan-1-ol
• 别名: cis-4-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.259974
• LogD (pH = 7.4): 4.2599764
• Log P: 4.2599764
• 摩尔折射率: 99.0153 cm^3
• 极化性: 37.426098 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.51
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5