4-(2-methyl-1H-imidazol-1-yl)-1-[(thiophen-2-ylmethyl)carbamoyl]piperidine-4-carboxylic acid

• ChemBase编号: 565856
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)NCc2sccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1C)NCc1cccs1
• InChI: InChI=1S/C16H20N4O3S/c1-12-17-6-9-20(12)16(14(21)22)4-7-19(8-5-16)15(23)18-11-13-3-2-10-24-13/h2-3,6,9-10H,4-5,7-8,11H2,1H3,(H,18,23)(H,21,22)
• InChIKey: GBSZMPCKMFHLNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[(thiophen-2-ylmethyl)carbamoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-[(thiophen-2-ylmethyl)carbamoyl]piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-{[(2-thienylmethyl)amino]carbonyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2225122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.598611
• LogD (pH = 7.4): -0.952091
• Log P: -0.62217116
• 摩尔折射率: 89.2728 cm^3
• 极化性: 34.111454 Å^3
• 极化表面积: 87.46 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: 2
• Log P: 0.78
• LOG S: -2.41
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4