5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl}-5-methylpiperidin-2-one

• ChemBase编号: 378358
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CC1(CCN(CC1)C)N(C)C
• Canonical SMILES: CN1CCC(CC1)(CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2)N(C)C
• InChI: InChI=1S/C23H35N3O3/c1-22(14-18-5-6-19-20(13-18)29-17-28-19)8-7-21(27)26(15-22)16-23(24(2)3)9-11-25(4)12-10-23/h5-6,13H,7-12,14-17H2,1-4H3
• InChIKey: IBAPTGSOTYAJBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6938434
• LogD (pH = 7.4): -0.19150262
• Log P: 2.0024345
• 摩尔折射率: 114.448 cm^3
• 极化性: 45.058727 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.84
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5