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

• ChemBase编号: 631222
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(C(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)cn(c(=O)cc1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C21H24N2O4/c1-21(11-15-4-6-17-18(10-15)27-14-26-17)8-3-9-23(13-21)20(25)16-5-7-19(24)22(2)12-16/h4-7,10,12H,3,8-9,11,13-14H2,1-2H3
• InChIKey: UEXLUFHKHJEVAX-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]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1109445
• LogD (pH = 7.4): 2.1109471
• Log P: 2.1109474
• 摩尔折射率: 102.0314 cm^3
• 极化性: 39.06076 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: 2.26
• LOG S: -4.19
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3