2-{3-[2-(4-ethoxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}acetic acid

• ChemBase编号: 454128
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(CC(c2cc(ncc2)c2ccc(cc2)OCC)CC1)CC(=O)O
• Canonical SMILES: CCOc1ccc(cc1)c1nccc(c1)C1CCN(C1)CC(=O)O
• InChI: InChI=1S/C19H22N2O3/c1-2-24-17-5-3-14(4-6-17)18-11-15(7-9-20-18)16-8-10-21(12-16)13-19(22)23/h3-7,9,11,16H,2,8,10,12-13H2,1H3,(H,22,23)
• InChIKey: LQEJAUPOFZUPLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4711577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18067901
• LogD (pH = 7.4): -0.14443156
• Log P: -0.14484224
• 摩尔折射率: 91.9994 cm^3
• 极化性: 37.016308 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.84
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6