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

• ChemBase编号: 765592
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N2O4/c1-15-5-7-17(20(25)23(15)3)21(26)24-10-4-9-22(2,13-24)12-16-6-8-18-19(11-16)28-14-27-18/h5-8,11H,4,9-10,12-14H2,1-3H3
• InChIKey: MEEQJXVDFAABGP-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]-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1,6-dimethylpyridin-2-one
• 别名: 3-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-1,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• LogD (pH = 7.4): 2.4652092
• Log P: 2.4652092
• 摩尔折射率: 107.9256 cm^3
• 极化性: 40.898876 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4652078

Provided by Chembridge

• Log P: 2.85
• LOG S: -5.59
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0