5-({[4-(3-methylpiperidin-1-yl)phenyl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid

• ChemBase编号: 335309
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c(C(=O)NCc2ccc(N3CC(CCC3)C)cc2)[nH]cn1)C(=O)O
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C18H22N4O3/c1-12-3-2-8-22(10-12)14-6-4-13(5-7-14)9-19-17(23)15-16(18(24)25)21-11-20-15/h4-7,11-12H,2-3,8-10H2,1H3,(H,19,23)(H,20,21)(H,24,25)
• InChIKey: YAONHQRXUTUKMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3346517
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.015843285
• LogD (pH = 7.4): -1.1665549
• Log P: 0.12375782
• 摩尔折射率: 95.4044 cm^3
• 极化性: 35.249077 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.83
• LOG S: -4.11
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5