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

• ChemBase ID: 439509
• Molecular Formular: C20H25FN4OS
• Molecular Mass: 388.5021032
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-(2-fluorophenyl)-3-(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6288413
• LogD (pH = 7.4): 3.28209
• Log P: 3.6593738
• Molar Refractivity: 109.9446 cm^3
• Polarizability: 41.27554 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -4.5
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6