4-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 586310
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: N1(CC(Cc2ccc(C(=O)O)cc2)CC1)Cc1ncccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CC1CCN(C1)Cc1ccccn1
• InChI: InChI=1S/C18H20N2O2/c21-18(22)16-6-4-14(5-7-16)11-15-8-10-20(12-15)13-17-3-1-2-9-19-17/h1-7,9,15H,8,10-13H2,(H,21,22)
• InChIKey: ONJDZMWQNVHKTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.044372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.056375023
• LogD (pH = 7.4): 0.036446247
• Log P: 0.06390766
• 摩尔折射率: 85.8864 cm^3
• 极化性: 33.11382 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.4
• LOG S: -2.11
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5