3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase ID: 589355
• Molecular Formular: C23H29F3N2O2
• Molecular Mass: 422.4837696
• Monoisotopic Mass: 422.21811284
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C(=O)C3CC=CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C23H29F3N2O2/c24-23(25,26)20-8-4-5-18(15-20)16-27-21(29)10-9-17-11-13-28(14-12-17)22(30)19-6-2-1-3-7-19/h1-2,4-5,8,15,17,19H,3,6-7,9-14,16H2,(H,27,29)
• InChIKey: CBCZGSHHQJIVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• Synonyms: 3-[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-N-[3-(trifluoromethyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.985054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8939788
• LogD (pH = 7.4): 3.89398
• Log P: 3.8939803
• Molar Refractivity: 111.4413 cm^3
• Polarizability: 41.518997 Å^3
• Polar Surface Area: 49.41 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: 3.19
• LOG S: -6.04
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6