1-(3-fluorobenzoyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 842186
• 分子式: C19H19FN2O4
• 平均质量: 358.3635632
• 单一同位素质量: 358.13288532
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1cnc(cc1)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC(CC1)(Oc1ccc(nc1)C)C(=O)O
• InChI: InChI=1S/C19H19FN2O4/c1-13-5-6-16(12-21-13)26-19(18(24)25)7-9-22(10-8-19)17(23)14-3-2-4-15(20)11-14/h2-6,11-12H,7-10H2,1H3,(H,24,25)
• InChIKey: NSGREQRPCNBJKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorobenzoyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-fluorobenzoyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-(3-fluorobenzoyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• LogD (pH = 5.5): -0.20506234
• LogD (pH = 7.4): -1.5691313
• Log P: 0.17686582
• 摩尔折射率: 91.6894 cm^3
• 极化性: 34.883465 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.32045
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.74
• LOG S: -3.3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1