1-methyl-5-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 350365
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N2C(CCN3CCOCC3)CCCC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C18H27N3O3/c1-19-14-15(5-6-17(19)22)18(23)21-8-3-2-4-16(21)7-9-20-10-12-24-13-11-20/h5-6,14,16H,2-4,7-13H2,1H3
• InChIKey: JCOUKNOFECQOGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-5-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}pyridin-2-one
• 别名: 1-methyl-5-({2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5586811
• LogD (pH = 7.4): -0.10426298
• Log P: 0.08623837
• 摩尔折射率: 94.328 cm^3
• 极化性: 35.860207 Å^3
• 极化表面积: 53.09 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: -0.42
• LOG S: -2.58
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4