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

• ChemBase编号: 532918
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(C(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)c([nH]c(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c([nH]1)C)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N2O4/c1-14-9-19(25)23-15(2)20(14)21(26)24-8-4-7-22(3,12-24)11-16-5-6-17-18(10-16)28-13-27-17/h5-6,9-10H,4,7-8,11-13H2,1-3H3,(H,23,25)
• InChIKey: XRJRPUMOPLMVOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.021414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3327003
• LogD (pH = 7.4): 2.3326132
• Log P: 2.3327053
• 摩尔折射率: 107.2358 cm^3
• 极化性: 40.898876 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 3.09
• LOG S: -5.04
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 3