2-butyl-N-(5-chloro-2-methoxyphenyl)-4-methyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 668966
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: N1(C(=O)Nc2cc(ccc2OC)Cl)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C17H24ClN3O3/c1-4-5-6-14-16(22)20(2)9-10-21(14)17(23)19-13-11-12(18)7-8-15(13)24-3/h7-8,11,14H,4-6,9-10H2,1-3H3,(H,19,23)
• InChIKey: FIIZQPTVJCBGHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-(5-chloro-2-methoxyphenyl)-4-methyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-butyl-N-(5-chloro-2-methoxyphenyl)-4-methyl-3-oxopiperazine-1-carboxamide
• 别名: 2-butyl-N-(5-chloro-2-methoxyphenyl)-4-methyl-3-oxo-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.644609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6984277
• LogD (pH = 7.4): 2.6984046
• Log P: 2.6984282
• 摩尔折射率: 94.6102 cm^3
• 极化性: 35.985756 Å^3
• 极化表面积: 61.88 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: 2.94
• LOG S: -4.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5