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

• ChemBase编号: 359135
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1c([nH]cc1)CN1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H19N3O2/c20-16(21)14-3-1-2-12(9-14)8-13-4-7-19(10-13)11-15-17-5-6-18-15/h1-3,5-6,9,13H,4,7-8,10-11H2,(H,17,18)(H,20,21)
• InChIKey: DQGFHNXQTKRQLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6123679
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6616163
• LogD (pH = 7.4): -0.75363576
• Log P: -0.65731424
• 摩尔折射率: 80.8473 cm^3
• 极化性: 30.828873 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.01
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5