N-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 456410
• Molecular Formular: C19H21F3N4O2
• Molecular Mass: 394.3908496
• Monoisotopic Mass: 394.16166059
• SMILES: N1(C(=O)CCC(C(=O)NCc2n[nH]c(c2)C)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C19H21F3N4O2/c1-12-7-16(25-24-12)9-23-18(28)14-5-6-17(27)26(11-14)10-13-3-2-4-15(8-13)19(20,21)22/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,23,28)(H,24,25)
• InChIKey: TVJGUIXJBLQSFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5733
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7958677
• LogD (pH = 7.4): 1.7960281
• Log P: 1.7960328
• Molar Refractivity: 98.0742 cm^3
• Polarizability: 36.059452 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.19
• LOG S: -3.09
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6