2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 432848
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O5/c1-14-2-5-18(21-11-14)20(24)6-8-22(9-7-20)19(23)12-25-15-3-4-16-17(10-15)27-13-26-16/h2-5,10-11,24H,6-9,12-13H2,1H3
• InChIKey: ANUKZQMPXUQOAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(1,3-benzodioxol-5-yloxy)acetyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397308
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0865116
• LogD (pH = 7.4): 1.2033681
• Log P: 1.2051016
• 摩尔折射率: 96.7271 cm^3
• 极化性: 37.953617 Å^3
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.9
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 4