3-butyl-1-methyl-4-[3-(thiophen-3-yl)propanoyl]piperazin-2-one

• ChemBase编号: 657756
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: N1(C(C(=O)N(CC1)C)CCCC)C(=O)CCc1cscc1
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)CCc1cscc1
• InChI: InChI=1S/C16H24N2O2S/c1-3-4-5-14-16(20)17(2)9-10-18(14)15(19)7-6-13-8-11-21-12-13/h8,11-12,14H,3-7,9-10H2,1-2H3
• InChIKey: KNKKTNDDSNIZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[3-(thiophen-3-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[3-(thiophen-3-yl)propanoyl]piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[3-(3-thienyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.403706
• LogD (pH = 7.4): 2.403706
• Log P: 2.403706
• 摩尔折射率: 84.6391 cm^3
• 极化性: 32.778267 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.65
• LOG S: -3.71
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6