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

• ChemBase编号: 463218
• 分子式: C18H24FNO2
• 平均质量: 305.3870632
• 单一同位素质量: 305.17910723
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C18H24FNO2/c19-15-8-4-13(5-9-15)17-3-1-2-12-20(17)18(22)14-6-10-16(21)11-7-14/h4-5,8-9,14,16-17,21H,1-3,6-7,10-12H2/t14-,16+,17?
• InChIKey: GWXQQGSKYAODGJ-JGHJKYEYSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[2-(4-fluorophenyl)piperidine-1-carbonyl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[2-(4-fluorophenyl)piperidine-1-carbonyl]cyclohexan-1-ol
• 别名: cis-4-{[2-(4-fluorophenyl)-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): 2.9211538
• LogD (pH = 7.4): 2.9211557
• Log P: 2.9211557
• 摩尔折射率: 83.7722 cm^3
• 极化性: 32.456833 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.73
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2