5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-(1-methylpiperidin-4-yl)piperidin-2-one

• ChemBase编号: 756415
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H28N2O3/c1-20(12-15-3-4-17-18(11-15)25-14-24-17)8-5-19(23)22(13-20)16-6-9-21(2)10-7-16/h3-4,11,16H,5-10,12-14H2,1-2H3
• InChIKey: DCINZKITOYUSHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-(1-methylpiperidin-4-yl)piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-(1-methylpiperidin-4-yl)piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1',5-dimethyl-1,4'-bipiperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7852931
• LogD (pH = 7.4): 0.97171205
• Log P: 2.0600214
• 摩尔折射率: 96.5393 cm^3
• 极化性: 38.007824 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.72
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3