6-methyl-1-{3-[2-(morpholine-4-carbonyl)piperazin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 592187
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C1(N(C(=O)CCn2c(=O)cccc2C)CCNC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCOCC1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H26N4O4/c1-14-3-2-4-16(23)21(14)7-5-17(24)22-8-6-19-13-15(22)18(25)20-9-11-26-12-10-20/h2-4,15,19H,5-13H2,1H3
• InChIKey: NCEXKEHNTACJGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{3-[2-(morpholine-4-carbonyl)piperazin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{3-[2-(morpholine-4-carbonyl)piperazin-1-yl]-3-oxopropyl}pyridin-2-one
• 别名: 6-methyl-1-{3-[2-(4-morpholinylcarbonyl)-1-piperazinyl]-3-oxopropyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 17.808401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1985457
• LogD (pH = 7.4): -1.7926258
• Log P: -1.6260635
• 摩尔折射率: 98.4361 cm^3
• 极化性: 37.11444 Å^3
• 极化表面积: 82.19 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: 1
• Log P: -0.61
• LOG S: -2.63
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4