2-(6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-yl)acetic acid

• ChemBase编号: 623654
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C(c2cc(c3ncc(CC(=O)O)cc3)ccc2)C)CCCC1
• Canonical SMILES: OC(=O)Cc1ccc(nc1)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C19H22N2O2/c1-14(21-9-2-3-10-21)16-5-4-6-17(12-16)18-8-7-15(13-20-18)11-19(22)23/h4-8,12-14H,2-3,9-11H2,1H3,(H,22,23)
• InChIKey: OUIONTSIAIGJMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-yl)acetic acid
• IUPAC传统名: (6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-yl)acetic acid
• 别名: {6-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyridin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5041704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43826175
• LogD (pH = 7.4): 0.45713365
• Log P: 0.45808372
• 摩尔折射率: 90.4754 cm^3
• 极化性: 36.439163 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: 2.24
• LOG S: -5.45
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5