N-[2-(4-fluorophenyl)-1-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide

• ChemBase ID: 604198
• Molecular Formular: C25H31FN2O3S
• Molecular Mass: 458.5886432
• Monoisotopic Mass: 458.20394208
• SMILES: N1(C(=O)CSc2ccccc2)CCC(C(N(C(=O)COC)C)Cc2ccc(F)cc2)CC1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)CSc1ccccc1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C25H31FN2O3S/c1-27(24(29)17-31-2)23(16-19-8-10-21(26)11-9-19)20-12-14-28(15-13-20)25(30)18-32-22-6-4-3-5-7-22/h3-11,20,23H,12-18H2,1-2H3
• InChIKey: QVMOSAQNKZMPNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-1-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-1-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• Synonyms: N-(2-(4-fluorophenyl)-1-{1-[(phenylthio)acetyl]-4-piperidinyl}ethyl)-2-methoxy-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.805346
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.164305
• LogD (pH = 7.4): 3.164305
• Log P: 3.164305
• Molar Refractivity: 126.9126 cm^3
• Polarizability: 48.947754 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.3
• LOG S: -3.11
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8