5-{[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 431522
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(c(C(=O)NCC(N2CCCCC2)c2cnccc2)[nH]cn1)C(=O)O
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C17H21N5O3/c23-16(14-15(17(24)25)21-11-20-14)19-10-13(12-5-4-6-18-9-12)22-7-2-1-3-8-22/h4-6,9,11,13H,1-3,7-8,10H2,(H,19,23)(H,20,21)(H,24,25)
• InChIKey: WMPMLTMANHYVTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-{[(2-piperidin-1-yl-2-pyridin-3-ylethyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.1041052
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.379032
• LogD (pH = 7.4): -2.522051
• Log P: -2.3772128
• 摩尔折射率: 92.0366 cm^3
• 极化性: 34.755463 Å^3
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.21
• LOG S: -1.89
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 6