4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 367763
• 分子式: C14H23ClN4O2
• 平均质量: 314.81102
• 单一同位素质量: 314.15095368
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C14H23ClN4O2/c1-3-4-5-12-16-10(13(15)17-12)8-19-7-6-18(2)11(9-19)14(20)21/h11H,3-9H2,1-2H3,(H,16,17)(H,20,21)
• InChIKey: ZIARIOWTARQNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.186837
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5248419
• LogD (pH = 7.4): -1.3125753
• Log P: -1.2993428
• 摩尔折射率: 81.9888 cm^3
• 极化性: 32.102215 Å^3
• 极化表面积: 72.46 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: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -4.47
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6