2-butyl-4-methyl-N-[2-(methylsulfanyl)phenyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 571318
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: N1(C(=O)Nc2c(SC)cccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Nc1ccccc1SC
• InChI: InChI=1S/C17H25N3O2S/c1-4-5-9-14-16(21)19(2)11-12-20(14)17(22)18-13-8-6-7-10-15(13)23-3/h6-8,10,14H,4-5,9,11-12H2,1-3H3,(H,18,22)
• InChIKey: YSJVRUZDVKVMND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-4-methyl-N-[2-(methylsulfanyl)phenyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-butyl-4-methyl-N-[2-(methylsulfanyl)phenyl]-3-oxopiperazine-1-carboxamide
• 别名: 2-butyl-4-methyl-N-[2-(methylthio)phenyl]-3-oxo-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.388789
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8802717
• LogD (pH = 7.4): 2.8802676
• Log P: 2.8802717
• 摩尔折射率: 96.1011 cm^3
• 极化性: 36.445618 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5