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

• ChemBase编号: 789845
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(ncc(CN2CCC(CC2)OCc2ccccc2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C18H23N3OS/c1-23-18-19-11-16(12-20-18)13-21-9-7-17(8-10-21)22-14-15-5-3-2-4-6-15/h2-6,11-12,17H,7-10,13-14H2,1H3
• InChIKey: QQROREFDMGUHDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(benzyloxy)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[4-(benzyloxy)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: 5-{[4-(benzyloxy)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): 1.1616263
• LogD (pH = 7.4): 2.7188706
• Log P: 2.9837947
• 摩尔折射率: 97.058 cm^3
• 极化性: 37.43026 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.96
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6