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

• ChemBase编号: 750242
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)NCCC)cccn1
• Canonical SMILES: CCCNC(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H29N5O/c1-3-10-23-21(27)24-16-18-8-6-11-22-20(18)26-14-12-25(13-15-26)19-9-5-4-7-17(19)2/h4-9,11H,3,10,12-16H2,1-2H3,(H2,23,24,27)
• InChIKey: CIYVWDCMAAKTQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.853963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7412493
• LogD (pH = 7.4): 3.4007626
• Log P: 3.423812
• 摩尔折射率: 110.9962 cm^3
• 极化性: 41.253956 Å^3
• 极化表面积: 60.5 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: 2
• 质子供体: 2
• Log P: 3.33
• LOG S: -5.69
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4