3-[2,5-difluoro-4-(trifluoromethyl)phenyl]-1-[3-(3-oxopiperazin-1-yl)propyl]urea

• ChemBase编号: 379309
• 分子式: C15H17F5N4O2
• 平均质量: 380.313096
• 单一同位素质量: 380.1271669
• SMILES: c1(C(F)(F)F)c(cc(NC(=O)NCCCN2CC(=O)NCC2)c(c1)F)F
• Canonical SMILES: O=C(Nc1cc(F)c(cc1F)C(F)(F)F)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C15H17F5N4O2/c16-10-7-12(11(17)6-9(10)15(18,19)20)23-14(26)22-2-1-4-24-5-3-21-13(25)8-24/h6-7H,1-5,8H2,(H,21,25)(H2,22,23,26)
• InChIKey: ZCDLFFPZXGXNCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2,5-difluoro-4-(trifluoromethyl)phenyl]-1-[3-(3-oxopiperazin-1-yl)propyl]urea
• IUPAC传统名: 3-[2,5-difluoro-4-(trifluoromethyl)phenyl]-1-[3-(3-oxopiperazin-1-yl)propyl]urea
• 别名: N-[2,5-difluoro-4-(trifluoromethyl)phenyl]-N'-[3-(3-oxopiperazin-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.272354
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.25171012
• LogD (pH = 7.4): 1.0368316
• Log P: 1.0661352
• 摩尔折射率: 84.6199 cm^3
• 极化性: 30.315166 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 1.01
• LOG S: -2.83
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6