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

• ChemBase编号: 623941
• 分子式: C13H21ClN4O2
• 平均质量: 300.78444
• 单一同位素质量: 300.13530361
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC(C(=O)O)NCC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCNC(C1)C(=O)O
• InChI: InChI=1S/C13H21ClN4O2/c1-2-3-4-11-16-9(12(14)17-11)7-18-6-5-15-10(8-18)13(19)20/h10,15H,2-8H2,1H3,(H,16,17)(H,19,20)
• InChIKey: KEXXIPGPMKPLMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3209436
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6578264
• LogD (pH = 7.4): -1.4180888
• Log P: -1.420883
• 摩尔折射率: 76.6941 cm^3
• 极化性: 30.27097 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 1.5
• LOG S: -4.75
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6