1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 826712
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)Cn2ccc(=O)cc2)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=c1ccn(cc1)CC(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O4/c1-21(12-16-3-4-18-19(11-16)27-15-26-18)7-2-8-23(14-21)20(25)13-22-9-5-17(24)6-10-22/h3-6,9-11H,2,7-8,12-15H2,1H3
• InChIKey: JUXBYPYGILZXSB-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}-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}pyridin-4-one
• 别名: 1-{2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}pyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 17.424042
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5701382
• LogD (pH = 7.4): 2.5701382
• Log P: 2.5701382
• 摩尔折射率: 102.0859 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: 2.8
• LOG S: -4.51
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4