4-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-6-ethyl-2-methylpyrimidine

• ChemBase编号: 407168
• 分子式: C23H33N5
• 平均质量: 379.54162
• 单一同位素质量: 379.27359608
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(N2CCN(Cc3ccccc3)CC2)CC1
• Canonical SMILES: CCc1nc(C)nc(c1)N1CCC(CC1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H33N5/c1-3-21-17-23(25-19(2)24-21)28-11-9-22(10-12-28)27-15-13-26(14-16-27)18-20-7-5-4-6-8-20/h4-8,17,22H,3,9-16,18H2,1-2H3
• InChIKey: DWMUVVHHBDYYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-6-ethyl-2-methylpyrimidine
• IUPAC传统名: 4-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-6-ethyl-2-methylpyrimidine
• 别名: 4-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-6-ethyl-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47806033
• LogD (pH = 7.4): 2.4633803
• Log P: 3.8205457
• 摩尔折射率: 117.421 cm^3
• 极化性: 44.671604 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: 2.48
• LOG S: -3.08
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5