4-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 408258
• 分子式: C15H20ClN3O3
• 平均质量: 325.7906
• 单一同位素质量: 325.1193192
• SMILES: N1(C(=O)c2cc(c(=O)[nH]c2)Cl)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1c[nH]c(=O)c(c1)Cl)C
• InChI: InChI=1S/C15H20ClN3O3/c1-9(2)8-18-4-5-19(10(3)14(18)21)15(22)11-6-12(16)13(20)17-7-11/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,20)
• InChIKey: NZLBCOHLQDZSIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[(5-chloro-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.242466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51297605
• LogD (pH = 7.4): 0.50755996
• Log P: 0.51304626
• 摩尔折射率: 84.4207 cm^3
• 极化性: 31.971905 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.54
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3