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

• ChemBase编号: 746404
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O4/c1-15-2-6-19(22-13-15)21(25)8-10-23(11-9-21)20(24)7-4-16-3-5-17-18(12-16)27-14-26-17/h2-3,5-6,12-13,25H,4,7-11,14H2,1H3
• InChIKey: BRIXSJAYSSWPEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8485163
• LogD (pH = 7.4): 1.965373
• Log P: 1.9671065
• 摩尔折射率: 100.0879 cm^3
• 极化性: 39.08885 Å^3
• 极化表面积: 71.89 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.64
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4