3-[3-(3-oxopiperazin-1-yl)propyl]-1-[2-(propan-2-ylsulfanyl)phenyl]urea

• ChemBase编号: 438093
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: C(=O)(Nc1c(SC(C)C)cccc1)NCCCN1CC(=O)NCC1
• Canonical SMILES: O=C(Nc1ccccc1SC(C)C)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C17H26N4O2S/c1-13(2)24-15-7-4-3-6-14(15)20-17(23)19-8-5-10-21-11-9-18-16(22)12-21/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,18,22)(H2,19,20,23)
• InChIKey: AJDHZIPUWCSCKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-oxopiperazin-1-yl)propyl]-1-[2-(propan-2-ylsulfanyl)phenyl]urea
• IUPAC传统名: 1-[2-(isopropylsulfanyl)phenyl]-3-[3-(3-oxopiperazin-1-yl)propyl]urea
• 别名: N-[2-(isopropylthio)phenyl]-N'-[3-(3-oxopiperazin-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 12.5631275
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.2825027
• LogD (pH = 7.4): 1.0676773
• Log P: 1.0969269
• 摩尔折射率: 100.2381 cm^3
• 极化性: 37.974808 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.4
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7