1-{3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase ID: 322857
• Molecular Formular: C22H21ClN4OS
• Molecular Mass: 424.94634
• Monoisotopic Mass: 424.11245999
• SMILES: c1(c(C2CN(C(=O)CSc3ccncc3)CCC2)ncnc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncncc1c1ccccc1Cl)CSc1ccncc1
• InChI: InChI=1S/C22H21ClN4OS/c23-20-6-2-1-5-18(20)19-12-25-15-26-22(19)16-4-3-11-27(13-16)21(28)14-29-17-7-9-24-10-8-17/h1-2,5-10,12,15-16H,3-4,11,13-14H2
• InChIKey: DOIPLAHDGVQWLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethanone
• Synonyms: 5-(2-chlorophenyl)-4-{1-[(4-pyridinylthio)acetyl]-3-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.841673
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9736402
• LogD (pH = 7.4): 3.0741
• Log P: 3.075589
• Molar Refractivity: 117.3468 cm^3
• Polarizability: 46.474136 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.44
• LOG S: -4.32
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5