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

• ChemBase编号: 422146
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1c(c[nH]c1CCCC)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H27N3O2/c1-2-3-9-19-21-12-18(22-19)14-23-10-5-8-17(13-23)15-6-4-7-16(11-15)20(24)25/h4,6-7,11-12,17H,2-3,5,8-10,13-14H2,1H3,(H,21,22)(H,24,25)
• InChIKey: PGUXCDNQZHMIDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7047834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90949434
• LogD (pH = 7.4): 0.90755635
• Log P: 0.9367333
• 摩尔折射率: 99.2677 cm^3
• 极化性: 38.11234 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: 2.93
• LOG S: -4.19
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7