3-[2-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenol

• ChemBase编号: 585539
• 分子式: C19H20FNO2
• 平均质量: 313.3660032
• 单一同位素质量: 313.14780711
• SMILES: N1(C(=O)c2c(c(O)ccc2)C)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C19H20FNO2/c1-13-16(5-4-7-18(13)22)19(23)21-12-3-2-6-17(21)14-8-10-15(20)11-9-14/h4-5,7-11,17,22H,2-3,6,12H2,1H3
• InChIKey: CWVVWBLJVNKKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenol
• IUPAC传统名: 3-[2-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenol
• 别名: 3-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.275699
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.25833
• LogD (pH = 7.4): 4.252693
• Log P: 4.2584023
• 摩尔折射率: 88.5931 cm^3
• 极化性: 33.25533 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