3-{[1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperidin-4-yl]methyl}benzoic acid

• ChemBase编号: 823223
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(C(=O)N2CCC(Cc3cc(C(=O)O)ccc3)CC2)c(nc(nc1)C1CC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H25N3O3/c1-14-19(13-23-20(24-14)17-5-6-17)21(26)25-9-7-15(8-10-25)11-16-3-2-4-18(12-16)22(27)28/h2-4,12-13,15,17H,5-11H2,1H3,(H,27,28)
• InChIKey: ITHWRHQLRRDSLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0720716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5288154
• LogD (pH = 7.4): -0.1684254
• Log P: 2.972227
• 摩尔折射率: 106.852 cm^3
• 极化性: 40.03491 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.85
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5