1-(3-chloro-5-fluorophenyl)-3-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}urea

• ChemBase编号: 414265
• 分子式: C18H26ClFN4O
• 平均质量: 368.8766432
• 单一同位素质量: 368.17791737
• SMILES: N1(C2(CNC(=O)Nc3cc(cc(c3)F)Cl)CCCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)Nc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C18H26ClFN4O/c1-23-6-8-24(9-7-23)18(4-2-3-5-18)13-21-17(25)22-16-11-14(19)10-15(20)12-16/h10-12H,2-9,13H2,1H3,(H2,21,22,25)
• InChIKey: NVOKFAUMWIUWAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-5-fluorophenyl)-3-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}urea
• IUPAC传统名: 1-(3-chloro-5-fluorophenyl)-3-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}urea
• 别名: N-(3-chloro-5-fluorophenyl)-N'-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.758803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.13328499
• LogD (pH = 7.4): 1.8888066
• Log P: 2.992068
• 摩尔折射率: 99.8876 cm^3
• 极化性: 37.91453 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.31
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4