N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 720692
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: c1(N2CCC(CC2)NCCN2c3c(CC2)cccc3)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C22H31N5/c1-2-5-19-16-23-17-25-22(19)27-13-9-20(10-14-27)24-11-15-26-12-8-18-6-3-4-7-21(18)26/h3-4,6-7,16-17,20,24H,2,5,8-15H2,1H3
• InChIKey: SZXCDNHQJAADID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41403314
• LogD (pH = 7.4): 1.5035135
• Log P: 3.748207
• 摩尔折射率: 113.6912 cm^3
• 极化性: 42.434128 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: 3.33
• LOG S: -3.7
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7