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

• ChemBase编号: 666839
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C17H26N2O4/c1-22-12-6-8-14-7-3-4-11-19(14)16(20)13-18-10-5-9-15(23-2)17(18)21/h5,9-10,14H,3-4,6-8,11-13H2,1-2H3
• InChIKey: CWNHQPAORQEEKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.258223
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6654139
• LogD (pH = 7.4): 0.6654139
• Log P: 0.6654139
• 摩尔折射率: 89.7265 cm^3
• 极化性: 33.929718 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.4
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7