4-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N,N-dimethylbutanamide

• ChemBase编号: 478181
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCCC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CCCN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H28N2O4/c1-20(12-15-6-7-16-17(11-15)26-14-25-16)9-8-19(24)22(13-20)10-4-5-18(23)21(2)3/h6-7,11H,4-5,8-10,12-14H2,1-3H3
• InChIKey: CQQQJAKJCVWVGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N,N-dimethylbutanamide
• IUPAC传统名: 4-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N,N-dimethylbutanamide
• 别名: 4-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N,N-dimethylbutanamide

理论计算性质

JChem

• Log P: 1.677282
• 摩尔折射率: 98.2428 cm^3
• 极化性: 38.4347 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6772816
• LogD (pH = 7.4): 1.677282

Provided by Chembridge

• Log P: 2.16
• LOG S: -4.13
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0