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

• ChemBase编号: 597316
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(C(=O)NCC2CN(CCc3ccccc3)CCC2)[nH]cn1)C(=O)O
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)NCC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c24-18(16-17(19(25)26)22-13-21-16)20-11-15-7-4-9-23(12-15)10-8-14-5-2-1-3-6-14/h1-3,5-6,13,15H,4,7-12H2,(H,20,24)(H,21,22)(H,25,26)
• InChIKey: YHCRCRYOZUMFST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.2746422
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.31088
• LogD (pH = 7.4): -1.3021988
• Log P: -1.2997584
• 摩尔折射率: 99.2875 cm^3
• 极化性: 37.38943 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.27
• LOG S: -3.74
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 7