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

• ChemBase编号: 721703
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H34N2O4/c1-23(14-19-3-4-20-21(13-19)29-17-28-20)8-5-22(26)25(16-23)15-18-6-9-24(10-7-18)11-12-27-2/h3-4,13,18H,5-12,14-17H2,1-2H3
• InChIKey: OEZYDPKOFAQFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-{[1-(2-methoxyethyl)piperidin-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): -0.6321179
• LogD (pH = 7.4): 1.0326008
• Log P: 2.4736466
• 摩尔折射率: 112.4008 cm^3
• 极化性: 44.227886 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -5.32
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7