1-(5-propylpyrimidin-4-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-amine

• ChemBase编号: 858587
• 分子式: C23H33N5
• 平均质量: 379.54162
• 单一同位素质量: 379.27359608
• SMILES: c1(N2CCC(NCc3cc(N4CCCC4)ccc3)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C23H33N5/c1-2-6-20-17-24-18-26-23(20)28-13-9-21(10-14-28)25-16-19-7-5-8-22(15-19)27-11-3-4-12-27/h5,7-8,15,17-18,21,25H,2-4,6,9-14,16H2,1H3
• InChIKey: WXGYIDAPUUGKQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-propylpyrimidin-4-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(5-propylpyrimidin-4-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-amine
• 别名: 1-(5-propylpyrimidin-4-yl)-N-(3-pyrrolidin-1-ylbenzyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64947355
• LogD (pH = 7.4): 1.6997281
• Log P: 4.036868
• 摩尔折射率: 118.4462 cm^3
• 极化性: 44.35461 Å^3
• 极化表面积: 44.29 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: 1
• Log P: 3.53
• LOG S: -3.97
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7