3-(butan-2-yl)-1-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)urea

• ChemBase编号: 823078
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)NC(CC)C)cccn1
• Canonical SMILES: CCC(NC(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1OC)C
• InChI: InChI=1S/C22H31N5O2/c1-4-17(2)25-22(28)24-16-18-8-7-11-23-21(18)27-14-12-26(13-15-27)19-9-5-6-10-20(19)29-3/h5-11,17H,4,12-16H2,1-3H3,(H2,24,25,28)
• InChIKey: YIWWWBXNZQPIBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(butan-2-yl)-1-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)urea
• IUPAC传统名: 1-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-3-(sec-butyl)urea
• 别名: N-(sec-butyl)-N'-({2-[4-(2-methoxyphenyl)-1-piperazinyl]-3-pyridinyl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.737786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4895666
• LogD (pH = 7.4): 3.146288
• Log P: 3.1692944
• 摩尔折射率: 116.837 cm^3
• 极化性: 43.84975 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -5.78
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5