5-[2-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenol

• ChemBase编号: 460975
• 分子式: C19H20FNO2
• 平均质量: 313.3660032
• 单一同位素质量: 313.14780711
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C19H20FNO2/c1-13-5-6-15(12-18(13)22)19(23)21-11-3-2-4-17(21)14-7-9-16(20)10-8-14/h5-10,12,17,22H,2-4,11H2,1H3
• InChIKey: JPPIVDGUXXCDPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenol
• IUPAC传统名: 5-[2-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenol
• 别名: 5-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.196112
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2583156
• LogD (pH = 7.4): 4.251555
• Log P: 4.2584023
• 摩尔折射率: 88.5931 cm^3
• 极化性: 33.254402 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: 3.17
• LOG S: -3.61
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2