3-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase ID: 858725
• Molecular Formular: C20H31F2N3O2
• Molecular Mass: 383.4758464
• Monoisotopic Mass: 383.23843369
• SMILES: N1(Cc2ccc(OC(F)F)cc2)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1ccc(cc1)OC(F)F)C
• InChI: InChI=1S/C20H31F2N3O2/c1-24(2)14-11-23-19(26)8-5-16-9-12-25(13-10-16)15-17-3-6-18(7-4-17)27-20(21)22/h3-4,6-7,16,20H,5,8-15H2,1-2H3,(H,23,26)
• InChIKey: GTCHTZDROSJTRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC Traditional name: 3-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-N-[2-(dimethylamino)ethyl]propanamide
• Synonyms: 3-{1-[4-(difluoromethoxy)benzyl]-4-piperidinyl}-N-[2-(dimethylamino)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.076017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2237709
• LogD (pH = 7.4): 0.1518868
• Log P: 2.8253884
• Molar Refractivity: 103.3688 cm^3
• Polarizability: 39.730347 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -2.48
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8