5-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 742035
• 分子式: C22H31N5OS
• 平均质量: 413.57944
• 单一同位素质量: 413.22493164
• SMILES: N1(C2CN(Cc3cnc(nc3)SC)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C22H31N5OS/c1-28-21-7-5-19(6-8-21)26-10-12-27(13-11-26)20-4-3-9-25(17-20)16-18-14-23-22(29-2)24-15-18/h5-8,14-15,20H,3-4,9-13,16-17H2,1-2H3
• InChIKey: YSWUDPQMVBVRPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2-(methylsulfanyl)pyrimidine
• 别名: 5-({3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5637284
• LogD (pH = 7.4): 2.356047
• Log P: 3.362913
• 摩尔折射率: 122.212 cm^3
• 极化性: 46.719093 Å^3
• 极化表面积: 44.73 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: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.77
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4