4-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 407719
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(CC(Cc2ccc(C(=O)O)cc2)CC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H24N2O2/c1-2-15-5-8-19(21-12-15)14-22-10-9-17(13-22)11-16-3-6-18(7-4-16)20(23)24/h3-8,12,17H,2,9-11,13-14H2,1H3,(H,23,24)
• InChIKey: XMUXHTOJHPRYII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.054997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0154771
• LogD (pH = 7.4): 0.9937616
• Log P: 1.0231513
• 摩尔折射率: 95.5286 cm^3
• 极化性: 36.721977 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: 3.39
• LOG S: -3.16
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6