1-(2,4-dimethylpyrimidine-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 515564
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2ccccc2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-13-16(12-20-14(2)21-13)17(23)22-10-8-19(9-11-22,18(24)25)26-15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,24,25)
• InChIKey: IBGKFCMCWGSBCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylpyrimidine-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,4-dimethylpyrimidine-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(2,4-dimethylpyrimidin-5-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2890594
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0802583
• LogD (pH = 7.4): -2.29841
• Log P: 0.89115053
• 摩尔折射率: 94.9186 cm^3
• 极化性: 36.057022 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: 0.82
• LOG S: -2.49
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 4