4-[4-(4-cyclohexylpiperazin-1-yl)piperidin-1-yl]-5-propylpyrimidine

• ChemBase编号: 475757
• 分子式: C22H37N5
• 平均质量: 371.56268
• 单一同位素质量: 371.30489621
• SMILES: c1(N2CCC(N3CCN(CC3)C3CCCCC3)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H37N5/c1-2-6-19-17-23-18-24-22(19)27-11-9-21(10-12-27)26-15-13-25(14-16-26)20-7-4-3-5-8-20/h17-18,20-21H,2-16H2,1H3
• InChIKey: MQCBLUHIASAXLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-cyclohexylpiperazin-1-yl)piperidin-1-yl]-5-propylpyrimidine
• IUPAC传统名: 4-[4-(4-cyclohexylpiperazin-1-yl)piperidin-1-yl]-5-propylpyrimidine
• 别名: 4-[4-(4-cyclohexylpiperazin-1-yl)piperidin-1-yl]-5-propylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36353007
• LogD (pH = 7.4): 1.929396
• Log P: 3.8279917
• 摩尔折射率: 114.223 cm^3
• 极化性: 43.624283 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.69
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5