3-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 327281
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H26ClN3O2/c1-2-3-9-18-22-17(19(21)23-18)13-24-10-5-8-16(12-24)14-6-4-7-15(11-14)20(25)26/h4,6-7,11,16H,2-3,5,8-10,12-13H2,1H3,(H,22,23)(H,25,26)
• InChIKey: VUBRRJBQIIEUPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9221992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2783254
• LogD (pH = 7.4): 1.0699799
• Log P: 1.2757269
• 摩尔折射率: 104.0736 cm^3
• 极化性: 40.021404 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 4.31
• LOG S: -5.62
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7