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

• ChemBase编号: 684418
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCCC(=O)NC
• Canonical SMILES: CNC(=O)CCCN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H26N2O4/c1-19(11-14-5-6-15-16(10-14)25-13-24-15)8-7-18(23)21(12-19)9-3-4-17(22)20-2/h5-6,10H,3-4,7-9,11-13H2,1-2H3,(H,20,22)
• InChIKey: GNKKOCUWNAWWKP-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-methylbutanamide
• IUPAC传统名: 4-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N-methylbutanamide
• 别名: 4-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.941548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4536057
• LogD (pH = 7.4): 1.4536059
• Log P: 1.4536059
• 摩尔折射率: 93.3461 cm^3
• 极化性: 36.59811 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.84
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6