1-(3-fluorobenzoyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 573465
• 分子式: C19H19FN2O4
• 平均质量: 358.3635632
• 单一同位素质量: 358.13288532
• SMILES: C1(C(=O)O)(Oc2c(nccc2)C)CCN(C(=O)c2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC(CC1)(Oc1cccnc1C)C(=O)O
• InChI: InChI=1S/C19H19FN2O4/c1-13-16(6-3-9-21-13)26-19(18(24)25)7-10-22(11-8-19)17(23)14-4-2-5-15(20)12-14/h2-6,9,12H,7-8,10-11H2,1H3,(H,24,25)
• InChIKey: VAHGOPBIDAFYBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorobenzoyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-fluorobenzoyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-(3-fluorobenzoyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3327107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12477992
• LogD (pH = 7.4): -1.4392633
• Log P: 0.11891697
• 摩尔折射率: 91.6894 cm^3
• 极化性: 34.884567 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• 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