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

• ChemBase编号: 380063
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(ncc(CN2CCC(c3c(OC)cccc3)CC2)cn1)SC
• Canonical SMILES: COc1ccccc1C1CCN(CC1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C18H23N3OS/c1-22-17-6-4-3-5-16(17)15-7-9-21(10-8-15)13-14-11-19-18(23-2)20-12-14/h3-6,11-12,15H,7-10,13H2,1-2H3
• InChIKey: ACAIFRQSWPXTNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.412189
• LogD (pH = 7.4): 3.0528965
• Log P: 3.4116533
• 摩尔折射率: 97.2187 cm^3
• 极化性: 37.340218 Å^3
• 极化表面积: 38.25 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: 2.54
• LOG S: -2.76
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5