N-(2-fluorophenyl)-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 439509
• 分子式: C20H25FN4OS
• 平均质量: 388.5021032
• 单一同位素质量: 388.17331066
• SMILES: c1(ncc(CN2CC(CCC(=O)Nc3c(F)cccc3)CCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C20H25FN4OS/c1-27-20-22-11-16(12-23-20)14-25-10-4-5-15(13-25)8-9-19(26)24-18-7-3-2-6-17(18)21/h2-3,6-7,11-12,15H,4-5,8-10,13-14H2,1H3,(H,24,26)
• InChIKey: HPFDAKBERARNDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(2-fluorophenyl)-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)propanamide
• 别名: N-(2-fluorophenyl)-3-(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.974426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6288413
• LogD (pH = 7.4): 3.28209
• Log P: 3.6593738
• 摩尔折射率: 109.9446 cm^3
• 极化性: 41.27554 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.5
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6