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

• ChemBase编号: 732939
• 分子式: C20H28FNO2
• 平均质量: 333.4402232
• 单一同位素质量: 333.21040736
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H28FNO2/c21-18-9-5-15(6-10-18)3-4-16-2-1-13-22(14-16)20(24)17-7-11-19(23)12-8-17/h5-6,9-10,16-17,19,23H,1-4,7-8,11-14H2/t16?,17-,19+
• InChIKey: FRFBCWFICCZYHA-FGQQEBQWSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}cyclohexan-1-ol
• 别名: cis-4-({3-[2-(4-fluorophenyl)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): 3.5248272
• LogD (pH = 7.4): 3.5248296
• Log P: 3.5248296
• 摩尔折射率: 93.258 cm^3
• 极化性: 36.06044 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.71
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4