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

• ChemBase编号: 579900
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(C(=O)NCCc2ccc(C(=O)O)cc2)c2cnccc2)CCCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H23N3O3/c24-19(22-11-9-15-5-7-16(8-6-15)20(25)26)18(23-12-1-2-13-23)17-4-3-10-21-14-17/h3-8,10,14,18H,1-2,9,11-13H2,(H,22,24)(H,25,26)
• InChIKey: BNVYIWNKXNJJIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamido]ethyl}benzoic acid
• IUPAC传统名: 4-{2-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamido]ethyl}benzoic acid
• 别名: 4-(2-{[3-pyridinyl(1-pyrrolidinyl)acetyl]amino}ethyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0583014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7545949
• LogD (pH = 7.4): -1.0156944
• Log P: -0.7573839
• 摩尔折射率: 99.1574 cm^3
• 极化性: 38.081455 Å^3
• 极化表面积: 82.53 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: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.13
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7