1-[4-(3-fluorophenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea

• ChemBase编号: 715211
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: C(=O)(Nc1ccc(c2cc(F)ccc2)cc1)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C21H27FN4O/c1-25-12-14-26(15-13-25)11-3-10-23-21(27)24-20-8-6-17(7-9-20)18-4-2-5-19(22)16-18/h2,4-9,16H,3,10-15H2,1H3,(H2,23,24,27)
• InChIKey: UUTUADUZSOIYTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-fluorophenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea
• IUPAC传统名: 1-[4-(3-fluorophenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea
• 别名: N-(3'-fluorobiphenyl-4-yl)-N'-[3-(4-methylpiperazin-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.531169
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.049730718
• LogD (pH = 7.4): 1.7045912
• Log P: 2.816738
• 摩尔折射率: 108.7816 cm^3
• 极化性: 42.158024 Å^3
• 极化表面积: 47.61 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: 2
• Log P: 2.89
• LOG S: -4.37
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6