1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 352941
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)CC2C=CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1C)CC1CCC=C1
• InChI: InChI=1S/C17H23N3O3/c1-13-18-8-11-20(13)17(16(22)23)6-9-19(10-7-17)15(21)12-14-4-2-3-5-14/h2,4,8,11,14H,3,5-7,9-10,12H2,1H3,(H,22,23)
• InChIKey: BAGDLGIZJNYMHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(cyclopent-2-en-1-ylacetyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7969565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.644342
• LogD (pH = 7.4): -0.98945034
• Log P: -0.6622843
• 摩尔折射率: 86.4898 cm^3
• 极化性: 32.90041 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.56
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4