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

• ChemBase编号: 352924
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(C(=O)NCCC2CCN(Cc3ccccc3)CC2)[nH]cn1)C(=O)O
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)NCCC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c24-18(16-17(19(25)26)22-13-21-16)20-9-6-14-7-10-23(11-8-14)12-15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H,20,24)(H,21,22)(H,25,26)
• InChIKey: KSQYSVZWGKEPSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: 1.98
• LOG S: -3.49
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.276171
• LogD (pH = 7.4): -1.2647951
• Log P: -1.2629375
• 摩尔折射率: 99.3093 cm^3
• 极化性: 37.462025 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
• Acid pKa: 2.3366282
• 质子受体: 5
• 质子供体: 3