2-(6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridin-3-yl)acetic acid

• ChemBase编号: 598828
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(c2ccc(c3ncc(CC(=O)O)cc3)cc2)C)CCCCC1
• Canonical SMILES: OC(=O)Cc1ccc(nc1)c1ccc(cc1)C(N1CCCCC1)C
• InChI: InChI=1S/C20H24N2O2/c1-15(22-11-3-2-4-12-22)17-6-8-18(9-7-17)19-10-5-16(14-21-19)13-20(23)24/h5-10,14-15H,2-4,11-13H2,1H3,(H,23,24)
• InChIKey: IFTZKUSWEQCVCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridin-3-yl)acetic acid
• IUPAC传统名: (6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridin-3-yl)acetic acid
• 别名: {6-[4-(1-piperidin-1-ylethyl)phenyl]pyridin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.373081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86038536
• LogD (pH = 7.4): 0.9018039
• Log P: 0.902086
• 摩尔折射率: 95.0764 cm^3
• 极化性: 38.28482 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: 2.8
• LOG S: -6.03
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5