3-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1-[2-(trifluoromethyl)phenyl]urea

• ChemBase编号: 504182
• 分子式: C19H27F3N4O
• 平均质量: 384.4390896
• 单一同位素质量: 384.21369616
• SMILES: C(c1c(NC(=O)NCC2(N3CCN(CC3)C)CCCC2)cccc1)(F)(F)F
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H27F3N4O/c1-25-10-12-26(13-11-25)18(8-4-5-9-18)14-23-17(27)24-16-7-3-2-6-15(16)19(20,21)22/h2-3,6-7H,4-5,8-14H2,1H3,(H2,23,24,27)
• InChIKey: MKQVEEYOJDMEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1-[2-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1-[2-(trifluoromethyl)phenyl]urea
• 别名: N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-N'-[2-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.27637
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2688335
• LogD (pH = 7.4): 2.0251768
• Log P: 3.12317
• 摩尔折射率: 100.8401 cm^3
• 极化性: 37.380116 Å^3
• 极化表面积: 47.61 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: 2
• Log P: 2.92
• LOG S: -4.5
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5