3-tert-butyl-1-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)urea

• ChemBase编号: 393331
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)NC(C)(C)C)cccn1
• Canonical SMILES: O=C(NC(C)(C)C)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H31N5O/c1-17-8-5-6-10-19(17)26-12-14-27(15-13-26)20-18(9-7-11-23-20)16-24-21(28)25-22(2,3)4/h5-11H,12-16H2,1-4H3,(H2,24,25,28)
• InChIKey: STFRKGMZNOPEAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)urea
• IUPAC传统名: 3-tert-butyl-1-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)urea
• 别名: N-(tert-butyl)-N'-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.806885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9158785
• LogD (pH = 7.4): 3.5753918
• Log P: 3.5984411
• 摩尔折射率: 115.5292 cm^3
• 极化性: 43.096554 Å^3
• 极化表面积: 60.5 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: 2
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.25
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5