3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 855519
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H28N2O4/c1-15-10-16(2)24(4)21(26)20(15)22(27)25-9-5-8-23(3,13-25)12-17-6-7-18-19(11-17)29-14-28-18/h6-7,10-11H,5,8-9,12-14H2,1-4H3
• InChIKey: GNZAWLKUXZICKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1,4,6-trimethylpyridin-2-one
• 别名: 3-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-1,4,6-trimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7085683
• LogD (pH = 7.4): 2.7085705
• Log P: 2.7085705
• 摩尔折射率: 112.2076 cm^3
• 极化性: 42.737663 Å^3
• 极化表面积: 59.08 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: 3.44
• LOG S: -6.16
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3