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

• ChemBase编号: 568799
• 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)O)C)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C19H20FNO2/c1-13-12-15(7-10-18(13)22)19(23)21-11-3-2-4-17(21)14-5-8-16(20)9-6-14/h5-10,12,17,22H,2-4,11H2,1H3
• InChIKey: JDKREHVEOGRYBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.822504
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.258197
• LogD (pH = 7.4): 4.2423882
• Log P: 4.2584023
• 摩尔折射率: 88.5931 cm^3
• 极化性: 33.25389 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: 3.15
• LOG S: -3.6
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2