1-(2-fluoro-4-methylbenzoyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 410833
• 分子式: C20H20FNO4
• 平均质量: 357.3755032
• 单一同位素质量: 357.13763635
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2ccccc2)c(cc(cc1)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H20FNO4/c1-14-7-8-16(17(21)13-14)18(23)22-11-9-20(10-12-22,19(24)25)26-15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,24,25)
• InChIKey: CRMZMQSSGLKWBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-4-methylbenzoyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-fluoro-4-methylbenzoyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-(2-fluoro-4-methylbenzoyl)-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5646994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3563051
• LogD (pH = 7.4): -0.06933305
• Log P: 3.2857032
• 摩尔折射率: 94.296 cm^3
• 极化性: 35.74062 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.67
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4