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

• ChemBase编号: 413454
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(CC1)C1CCOCC1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C17H25N3O3/c1-12-11-13(2)18-16(21)15(12)17(22)20-7-5-19(6-8-20)14-3-9-23-10-4-14/h11,14H,3-10H2,1-2H3,(H,18,21)
• InChIKey: MQWZFXVTXKQTAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.820189
• LogD (pH = 7.4): -1.080254
• Log P: -0.5017458
• 摩尔折射率: 90.3619 cm^3
• 极化性: 34.02293 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.77
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2