3-butyl-4-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-methylpiperazin-2-one

• ChemBase编号: 327735
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cc(C)c(n(c1=O)C)CC
• InChI: InChI=1S/C19H29N3O3/c1-6-8-9-16-19(25)20(4)10-11-22(16)18(24)14-12-13(3)15(7-2)21(5)17(14)23/h12,16H,6-11H2,1-5H3
• InChIKey: WOBJAGOHRDWGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-(6-ethyl-1,5-dimethyl-2-oxopyridine-3-carbonyl)-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.088873
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3634381
• LogD (pH = 7.4): 1.3634388
• Log P: 1.3634388
• 摩尔折射率: 99.2081 cm^3
• 极化性: 37.42119 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.78
• LOG S: -3.25
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5