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

• ChemBase编号: 386549
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(c(C2CN(Cc3ncc(cc3)CC)CC2)cccc1)C(=O)O
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H22N2O2/c1-2-14-7-8-16(20-11-14)13-21-10-9-15(12-21)17-5-3-4-6-18(17)19(22)23/h3-8,11,15H,2,9-10,12-13H2,1H3,(H,22,23)
• InChIKey: RLYCTOYPWKAGOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6659093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57675076
• LogD (pH = 7.4): 0.5347812
• Log P: 0.57894546
• 摩尔折射率: 90.9276 cm^3
• 极化性: 34.878174 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: 2.73
• LOG S: -2.5
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5