1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 330321
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: n1(c(=O)cccc1)CC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)Cn1ccccc1=O
• InChI: InChI=1S/C21H24N2O4/c1-21(12-16-6-7-17-18(11-16)27-15-26-17)8-4-10-23(14-21)20(25)13-22-9-3-2-5-19(22)24/h2-3,5-7,9,11H,4,8,10,12-15H2,1H3
• InChIKey: TWZHONOBDNYECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}pyridin-2-one
• 别名: 1-{2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.289825
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1538768
• LogD (pH = 7.4): 2.1538768
• Log P: 2.1538768
• 摩尔折射率: 102.1168 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.74
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4