5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-5-methylpiperidin-2-one

• ChemBase编号: 544938
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)CCN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H32N2O4/c1-22(13-18-2-3-19-20(12-18)28-16-27-19)7-4-21(26)24(15-22)11-10-23-8-5-17(14-25)6-9-23/h2-3,12,17,25H,4-11,13-16H2,1H3
• InChIKey: LAGLPSQMCKOTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-5-methylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77679795
• LogD (pH = 7.4): 0.99700695
• Log P: 1.83052
• 摩尔折射率: 107.6496 cm^3
• 极化性: 42.3165 Å^3
• 极化表面积: 62.24 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: 2.84
• LOG S: -4.63
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6