1-methyl-3-{4-[3-(morpholin-4-yl)-3-oxopropyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 452663
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C19H27N3O4/c1-20-8-2-3-16(18(20)24)19(25)22-9-6-15(7-10-22)4-5-17(23)21-11-13-26-14-12-21/h2-3,8,15H,4-7,9-14H2,1H3
• InChIKey: QAORTCHLUKFHPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4036204
• LogD (pH = 7.4): -0.4036196
• Log P: -0.40361956
• 摩尔折射率: 98.88 cm^3
• 极化性: 37.417732 Å^3
• 极化表面积: 70.16 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: -0.71
• LOG S: -2.54
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4