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

• ChemBase编号: 467883
• 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(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H27N3O2/c1-2-3-4-19-21-12-18(22-19)14-23-10-9-16(13-23)11-15-5-7-17(8-6-15)20(24)25/h5-8,12,16H,2-4,9-11,13-14H2,1H3,(H,21,22)(H,24,25)
• InChIKey: GCDODGIUVYOGMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9233487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8931852
• LogD (pH = 7.4): 0.90456414
• Log P: 0.92463005
• 摩尔折射率: 99.2677 cm^3
• 极化性: 38.113995 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.17
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 8