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

• ChemBase编号: 446909
• 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)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O4/c1-14-8-17(24)16(11-22-14)20(25)23-7-3-6-21(2,12-23)10-15-4-5-18-19(9-15)27-13-26-18/h4-5,8-9,11H,3,6-7,10,12-13H2,1-2H3,(H,22,24)
• InChIKey: DSVUHKUNZXJKSM-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]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
• 别名: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-2-methylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 12.123625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.498422
• LogD (pH = 7.4): 2.498415
• Log P: 2.4984229
• 摩尔折射率: 102.6 cm^3
• 极化性: 39.06076 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: 2.09
• LOG S: -4.67
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 3