N-phenyl-4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidine-1-carboxamide

• ChemBase ID: 589652
• Molecular Formular: C17H18F3N5O
• Molecular Mass: 365.3529296
• Monoisotopic Mass: 365.14634488
• SMILES: C(=O)(N1CCC(Nc2nc(C(F)(F)F)ccn2)CC1)Nc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1nccc(n1)C(F)(F)F)Nc1ccccc1
• InChI: InChI=1S/C17H18F3N5O/c18-17(19,20)14-6-9-21-15(24-14)22-13-7-10-25(11-8-13)16(26)23-12-4-2-1-3-5-12/h1-6,9,13H,7-8,10-11H2,(H,23,26)(H,21,22,24)
• InChIKey: LBIRNVYZFSXROF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidine-1-carboxamide
• IUPAC Traditional name: N-phenyl-4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidine-1-carboxamide
• Synonyms: N-phenyl-4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.405313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.625673
• LogD (pH = 7.4): 2.6263883
• Log P: 2.6263978
• Molar Refractivity: 93.3179 cm^3
• Polarizability: 33.076736 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -4.62
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4