1-methyl-5-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 527119
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(N1CCCC1)CN1CCN(CC1)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C17H24N4O3/c1-18-12-14(4-5-15(18)22)17(24)21-10-8-19(9-11-21)13-16(23)20-6-2-3-7-20/h4-5,12H,2-3,6-11,13H2,1H3
• InChIKey: OOVHPKHQSJYSEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-5-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}pyridin-2-one
• 别名: 1-methyl-5-{[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-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): -1.839881
• LogD (pH = 7.4): -1.3254483
• Log P: -1.3126888
• 摩尔折射率: 91.8481 cm^3
• 极化性: 34.557667 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.81
• LOG S: -2.24
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 3