N-(4-fluoro-2-methylphenyl)-3-{1-[2-(thiophen-3-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 844750
• Molecular Formular: C21H25FN2O2S
• Molecular Mass: 388.4988032
• Monoisotopic Mass: 388.16207727
• SMILES: N1(C(=O)Cc2cscc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)Cc1cscc1
• InChI: InChI=1S/C21H25FN2O2S/c1-15-11-18(22)5-6-19(15)23-20(25)7-4-16-3-2-9-24(13-16)21(26)12-17-8-10-27-14-17/h5-6,8,10-11,14,16H,2-4,7,9,12-13H2,1H3,(H,23,25)
• InChIKey: FTRYSRYVOSRYRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(thiophen-3-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(thiophen-3-yl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-3-[1-(3-thienylacetyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9065053
• LogD (pH = 7.4): 3.9065053
• Log P: 3.9065053
• Molar Refractivity: 107.1029 cm^3
• Polarizability: 40.111206 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.6
• LOG S: -5.9
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6