3-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 633427
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H26N2O4/c1-3-19-20(10-9-15(2)23-19)28-14-21(25)24-11-5-8-18(13-24)16-6-4-7-17(12-16)22(26)27/h4,6-7,9-10,12,18H,3,5,8,11,13-14H2,1-2H3,(H,26,27)
• InChIKey: FONHNKRIEFXQLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 3-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-3-yl)benzoic acid
• 别名: 3-(1-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0363903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81677806
• LogD (pH = 7.4): -0.3193729
• Log P: 0.88159704
• 摩尔折射率: 105.8392 cm^3
• 极化性: 40.774708 Å^3
• 极化表面积: 79.73 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: 3.7
• LOG S: -5.15
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6