1-(4-methyl-2-phenylpyrimidine-5-carbonyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 655948
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(c1c(nc(nc1)c1ccccc1)C)N1CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1cnc(nc1C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H25N3O3/c1-3-10-21(20(26)27)11-7-12-24(14-21)19(25)17-13-22-18(23-15(17)2)16-8-5-4-6-9-16/h4-6,8-9,13H,3,7,10-12,14H2,1-2H3,(H,26,27)
• InChIKey: NMMVPYUEWVJEOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.11417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0824223
• LogD (pH = 7.4): 0.3722017
• Log P: 3.4844875
• 摩尔折射率: 113.5276 cm^3
• 极化性: 39.772198 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: 2.63
• LOG S: -4.12
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5