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

• ChemBase编号: 578238
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)N1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H24N4O4/c1-12-11-13(2)18-15(22)14(12)16(23)19-3-5-20(6-4-19)17(24)21-7-9-25-10-8-21/h11H,3-10H2,1-2H3,(H,18,22)
• InChIKey: KLZDYKHGXGTSMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.0339365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3407329
• LogD (pH = 7.4): -1.3408208
• Log P: -1.3407315
• 摩尔折射率: 93.7022 cm^3
• 极化性: 34.909336 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.13
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 1