3-(3,4-difluorophenyl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide

• ChemBase ID: 482687
• Molecular Formular: C22H26F2N2O
• Molecular Mass: 372.4514464
• Monoisotopic Mass: 372.2013199
• SMILES: N1(CC(NC(=O)CCc2cc(c(cc2)F)F)CCC1)CCc1ccccc1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H26F2N2O/c23-20-10-8-18(15-21(20)24)9-11-22(27)25-19-7-4-13-26(16-19)14-12-17-5-2-1-3-6-17/h1-3,5-6,8,10,15,19H,4,7,9,11-14,16H2,(H,25,27)
• InChIKey: YMHLIVLYQAYVQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(3,4-difluorophenyl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• Synonyms: 3-(3,4-difluorophenyl)-N-[1-(2-phenylethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.556686
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4036901
• LogD (pH = 7.4): 3.1596098
• Log P: 4.2550435
• Molar Refractivity: 103.7162 cm^3
• Polarizability: 39.57263 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.39
• LOG S: -4.88
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7