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

• ChemBase编号: 631296
• 分子式: C19H28F2N4O2
• 平均质量: 382.4480264
• 单一同位素质量: 382.2180326
• SMILES: N1(C2(CNC(=O)Nc3cc(OC(F)F)ccc3)CCCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)Nc1cccc(c1)OC(F)F
• InChI: InChI=1S/C19H28F2N4O2/c1-24-9-11-25(12-10-24)19(7-2-3-8-19)14-22-18(26)23-15-5-4-6-16(13-15)27-17(20)21/h4-6,13,17H,2-3,7-12,14H2,1H3,(H2,22,23,26)
• InChIKey: BZQTZLHQYONYNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.118807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14674403
• LogD (pH = 7.4): 1.9005545
• Log P: 3.0144083
• 摩尔折射率: 101.3385 cm^3
• 极化性: 38.329052 Å^3
• 极化表面积: 56.84 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.8
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6