5-({3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}methyl)-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 678509
• 分子式: C23H31N5O2S
• 平均质量: 441.58954
• 单一同位素质量: 441.21984626
• SMILES: N1(C2CN(Cc3cnc(nc3)SC)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H31N5O2S/c1-31-23-24-12-19(13-25-23)15-27-6-2-3-20(16-27)28-9-7-26(8-10-28)14-18-4-5-21-22(11-18)30-17-29-21/h4-5,11-13,20H,2-3,6-10,14-17H2,1H3
• InChIKey: SMPLUGVNMYOXFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.67666745
• LogD (pH = 7.4): 1.7903115
• Log P: 2.9771707
• 摩尔折射率: 125.6298 cm^3
• 极化性: 48.88697 Å^3
• 极化表面积: 53.96 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: 7
• 质子供体: 0
• Log P: 3.15
• LOG S: -0.83
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 5