6-methyl-3-[2-(morpholine-4-carbonyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 369818
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: c1(C(=O)N2C(C(=O)N3CCOCC3)CNCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1ccc([nH]c1=O)C)N1CCOCC1
• InChI: InChI=1S/C16H22N4O4/c1-11-2-3-12(14(21)18-11)15(22)20-5-4-17-10-13(20)16(23)19-6-8-24-9-7-19/h2-3,13,17H,4-10H2,1H3,(H,18,21)
• InChIKey: CYVNIEZLFHYFQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.751269
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5490038
• LogD (pH = 7.4): -2.1438963
• Log P: -1.9774925
• 摩尔折射率: 88.8297 cm^3
• 极化性: 33.452763 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.72
• LOG S: -1.48
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2