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

• ChemBase ID: 380249
• Molecular Formular: C19H25F3N2O
• Molecular Mass: 354.4098096
• Monoisotopic Mass: 354.19189809
• SMILES: C(c1ccc(CN2CC(CCC(=O)NC3CC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O/c20-19(21,22)16-6-3-15(4-7-16)13-24-11-1-2-14(12-24)5-10-18(25)23-17-8-9-17/h3-4,6-7,14,17H,1-2,5,8-13H2,(H,23,25)
• InChIKey: OVKRQBDOTHZAEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7971115
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3547787
• LogD (pH = 7.4): 2.0204046
• Log P: 3.4590235
• Molar Refractivity: 91.9855 cm^3
• Polarizability: 34.699192 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: 3.15
• LOG S: -4.51
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6