N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-phenylpiperidine-1-carboxamide

• ChemBase ID: 475540
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: C(=O)(N1CC(c2ccccc2)CCC1)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C22H25N5O/c1-16-23-21(26-25-16)14-17-9-11-20(12-10-17)24-22(28)27-13-5-8-19(15-27)18-6-3-2-4-7-18/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,24,28)(H,23,25,26)
• InChIKey: SIZVBDXLBVWHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-phenylpiperidine-1-carboxamide
• Synonyms: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.241009
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.672563
• LogD (pH = 7.4): 2.6753614
• Log P: 2.6754534
• Molar Refractivity: 112.874 cm^3
• Polarizability: 41.625816 Å^3
• Polar Surface Area: 73.91 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: 2.55
• LOG S: -4.12
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4