1-[(4-cyanophenyl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 401942
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(CC1)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C18H20N4O2/c1-14-20-8-11-22(14)18(17(23)24)6-9-21(10-7-18)13-16-4-2-15(12-19)3-5-16/h2-5,8,11H,6-7,9-10,13H2,1H3,(H,23,24)
• InChIKey: XOJIOXNPCLFVHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.280685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9937757
• LogD (pH = 7.4): -0.9889608
• Log P: -0.9686596
• 摩尔折射率: 90.2599 cm^3
• 极化性: 34.531075 Å^3
• 极化表面积: 82.15 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -4.79
• 极化表面积: 82.15 Å^2
• 可自由旋转的化学键: 4