2-butyl-4-methyl-3-oxo-N-(2-phenylethyl)piperazine-1-carboxamide

• ChemBase编号: 509617
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(C(=O)N(CC1)C)CCCC)C(=O)NCCc1ccccc1
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)NCCc1ccccc1
• InChI: InChI=1S/C18H27N3O2/c1-3-4-10-16-17(22)20(2)13-14-21(16)18(23)19-12-11-15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3,(H,19,23)
• InChIKey: GHIUEPMXJPBEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-4-methyl-3-oxo-N-(2-phenylethyl)piperazine-1-carboxamide
• IUPAC传统名: 2-butyl-4-methyl-3-oxo-N-(2-phenylethyl)piperazine-1-carboxamide
• 别名: 2-butyl-4-methyl-3-oxo-N-(2-phenylethyl)-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.532328
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2476206
• LogD (pH = 7.4): 2.2476206
• Log P: 2.2476206
• 摩尔折射率: 91.1514 cm^3
• 极化性: 35.249557 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.08
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6