ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidine-3-carboxylate

• ChemBase ID: 638532
• Molecular Formular: C22H24F2N2O3S
• Molecular Mass: 434.4993664
• Monoisotopic Mass: 434.14757008
• SMILES: C1(CN(C(=O)c2c(nccc2)SC)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccnc1SC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H24F2N2O3S/c1-3-29-21(28)22(13-15-7-8-16(23)12-18(15)24)9-5-11-26(14-22)20(27)17-6-4-10-25-19(17)30-2/h4,6-8,10,12H,3,5,9,11,13-14H2,1-2H3
• InChIKey: MMBDAOUHCXBXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-(2,4-difluorobenzyl)-1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4274755
• LogD (pH = 7.4): 4.4277477
• Log P: 4.4277515
• Molar Refractivity: 113.2207 cm^3
• Polarizability: 42.774704 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.59
• LOG S: -4.73
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4