N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 741686
• Molecular Formular: C23H26F2N2O2S
• Molecular Mass: 432.5265464
• Monoisotopic Mass: 432.16830552
• SMILES: N1(C(=O)CSc2ccccc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C23H26F2N2O2S/c24-20-10-8-18(13-21(20)25)14-26-22(28)11-9-17-5-4-12-27(15-17)23(29)16-30-19-6-2-1-3-7-19/h1-3,6-8,10,13,17H,4-5,9,11-12,14-16H2,(H,26,28)
• InChIKey: AESQLKZRLCPMRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-{1-[(phenylthio)acetyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.166827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.619367
• LogD (pH = 7.4): 3.619367
• Log P: 3.619367
• Molar Refractivity: 115.91 cm^3
• Polarizability: 44.250526 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.59
• LOG S: -5.74
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8