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

• ChemBase编号: 604901
• 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(cc1)C)CC)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H28N2O4/c1-4-25-16(2)6-8-18(22(25)27)21(26)24-11-5-10-23(3,14-24)13-17-7-9-19-20(12-17)29-15-28-19/h6-9,12H,4-5,10-11,13-15H2,1-3H3
• InChIKey: ZDCDBDIPFDROQR-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-ethyl-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1-ethyl-6-methylpyridin-2-one
• 别名: 3-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-1-ethyl-6-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): 2.8220158
• LogD (pH = 7.4): 2.8220172
• Log P: 2.8220172
• 摩尔折射率: 112.6742 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -6.11
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4