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

• ChemBase编号: 674165
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H25N3O5/c1-25-15-5-3-7-21(18(15)24)13-16(22)20-6-2-4-14(12-20)17(23)19-8-10-26-11-9-19/h3,5,7,14H,2,4,6,8-13H2,1H3
• InChIKey: BWSXGJIWIBLWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{2-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-{2-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}pyridin-2-one
• 别名: 3-methoxy-1-{2-[3-(morpholin-4-ylcarbonyl)piperidin-1-yl]-2-oxoethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.28422
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1241393
• LogD (pH = 7.4): -1.124139
• Log P: -1.124139
• 摩尔折射率: 96.2788 cm^3
• 极化性: 36.31573 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.84
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4