methyl 2-{[4-(1-acetylpiperidin-3-yl)-5-(4-fluorophenyl)pyrimidin-2-yl]sulfanyl}acetate

• ChemBase ID: 424017
• Molecular Formular: C20H22FN3O3S
• Molecular Mass: 403.4703832
• Monoisotopic Mass: 403.1365908
• SMILES: c1(c(cnc(n1)SCC(=O)OC)c1ccc(cc1)F)C1CN(C(=O)C)CCC1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)C)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN3O3S/c1-13(25)24-9-3-4-15(11-24)19-17(14-5-7-16(21)8-6-14)10-22-20(23-19)28-12-18(26)27-2/h5-8,10,15H,3-4,9,11-12H2,1-2H3
• InChIKey: SWYICQKRMFFRKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[4-(1-acetylpiperidin-3-yl)-5-(4-fluorophenyl)pyrimidin-2-yl]sulfanyl}acetate
• IUPAC Traditional name: methyl 2-{[4-(1-acetylpiperidin-3-yl)-5-(4-fluorophenyl)pyrimidin-2-yl]sulfanyl}acetate
• Synonyms: methyl {[4-(1-acetyl-3-piperidinyl)-5-(4-fluorophenyl)-2-pyrimidinyl]thio}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4599922
• LogD (pH = 7.4): 2.460007
• Log P: 2.4600072
• Molar Refractivity: 106.2161 cm^3
• Polarizability: 41.893555 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.58
• LOG S: -4.7
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 5