3-chloro-5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 665509
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H19ClN4O2/c1-11-7-14(8-12(2)20-11)21-3-5-22(6-4-21)17(24)13-9-15(18)16(23)19-10-13/h7-10H,3-6H2,1-2H3,(H,19,23)
• InChIKey: USFZJTPLMWTQKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 8.968649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3750552
• LogD (pH = 7.4): -1.081138
• Log P: -0.09767779
• 摩尔折射率: 94.0261 cm^3
• 极化性: 34.874187 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.91
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2