1-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 345114
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C20H24N2O4/c1-25-18-8-5-11-22(20(18)24)14-19(23)21-12-9-17(10-13-21)26-15-16-6-3-2-4-7-16/h2-8,11,17H,9-10,12-15H2,1H3
• InChIKey: FASRLLHGVJLANX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3-methoxypyridin-2-one
• 别名: 1-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.289963
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91059303
• LogD (pH = 7.4): 0.91059303
• Log P: 0.91059303
• 摩尔折射率: 100.4489 cm^3
• 极化性: 37.976788 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.4
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6