3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase ID: 563489
• Molecular Formular: C24H35F3N2O2
• Molecular Mass: 440.5421096
• Monoisotopic Mass: 440.26506303
• SMILES: C(c1cc(CNC(=O)CCC2CCN(CC3CC(OCC3)(C)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H35F3N2O2/c1-23(2)15-20(10-13-31-23)17-29-11-8-18(9-12-29)6-7-22(30)28-16-19-4-3-5-21(14-19)24(25,26)27/h3-5,14,18,20H,6-13,15-17H2,1-2H3,(H,28,30)
• InChIKey: NASAWUMMMVCXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• Synonyms: 3-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-piperidinyl}-N-[3-(trifluoromethyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.113334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5499191
• LogD (pH = 7.4): 1.1503583
• Log P: 4.034444
• Molar Refractivity: 117.2018 cm^3
• Polarizability: 44.57695 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.33
• LOG S: -5.93
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7