4-(1H-imidazol-1-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 754069
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C1(n2cncc2)(C(=O)O)CCN(c2nc(nc(c2)CCC)C)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C17H23N5O2/c1-3-4-14-11-15(20-13(2)19-14)21-8-5-17(6-9-21,16(23)24)22-10-7-18-12-22/h7,10-12H,3-6,8-9H2,1-2H3,(H,23,24)
• InChIKey: HBJYGIBXLBCETN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.376653
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20091201
• LogD (pH = 7.4): 0.24938037
• Log P: 0.42496574
• 摩尔折射率: 91.4051 cm^3
• 极化性: 34.156662 Å^3
• 极化表面积: 84.14 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: 1.38
• LOG S: -2.39
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5