3-butyl-1-methyl-4-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 545200
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)CCCC)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-3-4-10-18-21(27)23(2)13-14-24(18)20(26)16-11-12-17(22-19(16)25)15-8-6-5-7-9-15/h5-9,11-12,18H,3-4,10,13-14H2,1-2H3,(H,22,25)
• InChIKey: NZLXIDLMVDICIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.108926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4697012
• LogD (pH = 7.4): 1.4689596
• Log P: 1.469711
• 摩尔折射率: 105.3694 cm^3
• 极化性: 39.709347 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.37
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 5