3-[3-(3-oxopiperazin-1-yl)propyl]-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 534748
• 分子式: C15H19F3N4O2S
• 平均质量: 376.3971696
• 单一同位素质量: 376.11808153
• SMILES: C(Sc1ccc(NC(=O)NCCCN2CC(=O)NCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)SC(F)(F)F)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C15H19F3N4O2S/c16-15(17,18)25-12-4-2-11(3-5-12)21-14(24)20-6-1-8-22-9-7-19-13(23)10-22/h2-5H,1,6-10H2,(H,19,23)(H2,20,21,24)
• InChIKey: XDYDQNAGCMTSBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-oxopiperazin-1-yl)propyl]-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-[3-(3-oxopiperazin-1-yl)propyl]-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• 别名: N-[3-(3-oxopiperazin-1-yl)propyl]-N'-{4-[(trifluoromethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.156681
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0571848
• LogD (pH = 7.4): 1.8423616
• Log P: 1.871609
• 摩尔折射率: 91.1989 cm^3
• 极化性: 33.670242 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: 0.87
• LOG S: -2.69
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7