3-(3-chloro-2-fluorophenyl)-1-[3-(3-oxopiperazin-1-yl)propyl]urea

• ChemBase编号: 347344
• 分子式: C14H18ClFN4O2
• 平均质量: 328.7697232
• 单一同位素质量: 328.11023174
• SMILES: c1(c(NC(=O)NCCCN2CC(=O)NCC2)cccc1Cl)F
• Canonical SMILES: O=C(Nc1cccc(c1F)Cl)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C14H18ClFN4O2/c15-10-3-1-4-11(13(10)16)19-14(22)18-5-2-7-20-8-6-17-12(21)9-20/h1,3-4H,2,5-9H2,(H,17,21)(H2,18,19,22)
• InChIKey: HNQBNQXDOUSUBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-2-fluorophenyl)-1-[3-(3-oxopiperazin-1-yl)propyl]urea
• IUPAC传统名: 3-(3-chloro-2-fluorophenyl)-1-[3-(3-oxopiperazin-1-yl)propyl]urea
• 别名: N-(3-chloro-2-fluorophenyl)-N'-[3-(3-oxopiperazin-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.41024
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.1647954
• LogD (pH = 7.4): 0.62034124
• Log P: 0.6496294
• 摩尔折射率: 83.2346 cm^3
• 极化性: 31.088758 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 0.75
• LOG S: -2.24
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5