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

• ChemBase编号: 667263
• 分子式: C25H26N2O2
• 平均质量: 386.48614
• 单一同位素质量: 386.19942808
• SMILES: c1(c2c(CC)cccc2)cc(C2CN(Cc3ccc(C(=O)O)cc3)CC2)ccn1
• Canonical SMILES: CCc1ccccc1c1nccc(c1)C1CCN(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C25H26N2O2/c1-2-19-5-3-4-6-23(19)24-15-21(11-13-26-24)22-12-14-27(17-22)16-18-7-9-20(10-8-18)25(28)29/h3-11,13,15,22H,2,12,14,16-17H2,1H3,(H,28,29)
• InChIKey: BVPXUXNURNIQIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5493083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4967415
• LogD (pH = 7.4): 2.517588
• Log P: 2.518405
• 摩尔折射率: 116.214 cm^3
• 极化性: 45.880642 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.55
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6