4-(4-fluorophenoxy)-1-(2-methylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 686241
• 分子式: C18H18FN3O4
• 平均质量: 359.3516232
• 单一同位素质量: 359.12813429
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1ccc(F)cc1)c1cnc(nc1)C
• Canonical SMILES: Fc1ccc(cc1)OC1(CCN(CC1)C(=O)c1cnc(nc1)C)C(=O)O
• InChI: InChI=1S/C18H18FN3O4/c1-12-20-10-13(11-21-12)16(23)22-8-6-18(7-9-22,17(24)25)26-15-4-2-14(19)3-5-15/h2-5,10-11H,6-9H2,1H3,(H,24,25)
• InChIKey: GSALVPYIILIVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenoxy)-1-(2-methylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-fluorophenoxy)-1-(2-methylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(4-fluorophenoxy)-1-[(2-methylpyrimidin-5-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0978055
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2421433
• LogD (pH = 7.4): -2.3728278
• Log P: 1.142335
• 摩尔折射率: 90.5435 cm^3
• 极化性: 34.048306 Å^3
• 极化表面积: 92.62 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: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.24
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 4