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

• ChemBase编号: 748642
• 分子式: C19H29FN4O
• 平均质量: 348.4581632
• 单一同位素质量: 348.23253979
• SMILES: N1(C2(CNC(=O)Nc3cc(cc(c3)C)F)CCCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)Nc1cc(C)cc(c1)F
• InChI: InChI=1S/C19H29FN4O/c1-15-11-16(20)13-17(12-15)22-18(25)21-14-19(5-3-4-6-19)24-9-7-23(2)8-10-24/h11-13H,3-10,14H2,1-2H3,(H2,21,22,25)
• InChIKey: UGXQZPPBMYCQPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.029631
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.0352969
• LogD (pH = 7.4): 1.7894056
• Log P: 2.9014447
• 摩尔折射率: 100.124 cm^3
• 极化性: 37.77539 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: 2.67
• LOG S: -4.02
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4