2-(ethylsulfanyl)-5-{[4-(4-fluorophenoxy)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 831446
• 分子式: C18H22FN3OS
• 平均质量: 347.4501832
• 单一同位素质量: 347.14676156
• SMILES: c1(ncc(CN2CCC(Oc3ccc(F)cc3)CC2)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3OS/c1-2-24-18-20-11-14(12-21-18)13-22-9-7-17(8-10-22)23-16-5-3-15(19)4-6-16/h3-6,11-12,17H,2,7-10,13H2,1H3
• InChIKey: APFLAWYEADVJDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-{[4-(4-fluorophenoxy)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-{[4-(4-fluorophenoxy)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(ethylthio)-5-{[4-(4-fluorophenoxy)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8507482
• LogD (pH = 7.4): 3.2046635
• Log P: 3.3460786
• 摩尔折射率: 96.9683 cm^3
• 极化性: 37.067642 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: 3.39
• LOG S: -3.62
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6