3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 835054
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C24H23N3O3/c1-16-25-14-21(22(26-16)17-7-3-2-4-8-17)23(28)27-12-6-11-20(15-27)18-9-5-10-19(13-18)24(29)30/h2-5,7-10,13-14,20H,6,11-12,15H2,1H3,(H,29,30)
• InChIKey: FJQQZHFMONYJCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(2-methyl-4-phenylpyrimidin-5-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.3

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.0456614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2823093
• LogD (pH = 7.4): 0.594273
• Log P: 3.6672444
• 摩尔折射率: 114.9475 cm^3
• 极化性: 44.487087 Å^3
• 极化表面积: 83.39 Å^2