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

• ChemBase编号: 337336
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)C)C)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H28N2O4/c1-14-15(2)20(21(26)24-16(14)3)22(27)25-9-5-8-23(4,12-25)11-17-6-7-18-19(10-17)29-13-28-18/h6-7,10H,5,8-9,11-13H2,1-4H3,(H,24,26)
• InChIKey: RYNHRZUILIWYRY-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]-4,5,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4,5,6-trimethyl-1H-pyridin-2-one
• 别名: 3-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-4,5,6-trimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.285112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.728253
• LogD (pH = 7.4): 2.7282054
• Log P: 2.7282557
• 摩尔折射率: 111.5929 cm^3
• 极化性: 42.737663 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: 3.68
• LOG S: -6.45
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 3