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

• ChemBase编号: 856231
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C15H22N2O4/c1-20-11-12-6-3-4-9-17(12)14(18)10-16-8-5-7-13(21-2)15(16)19/h5,7-8,12H,3-4,6,9-11H2,1-2H3
• InChIKey: SJBAYPYCYUCJNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.235252
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08809153
• LogD (pH = 7.4): 0.08809153
• Log P: 0.08809153
• 摩尔折射率: 80.2165 cm^3
• 极化性: 30.262316 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.24
• LOG S: -2.86
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5