N-{[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase ID: 752039
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: c1(C(=O)N2CC(CNC(=O)c3ccc(cc3)c3ccccc3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C24H26N4O2/c1-27-22(13-14-26-27)24(30)28-15-5-6-18(17-28)16-25-23(29)21-11-9-20(10-12-21)19-7-3-2-4-8-19/h2-4,7-14,18H,5-6,15-17H2,1H3,(H,25,29)
• InChIKey: DDLASKSGMLPLPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC Traditional name: N-{[1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• Synonyms: N-({1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.915753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6526659
• LogD (pH = 7.4): 2.6526809
• Log P: 2.652681
• Molar Refractivity: 129.0622 cm^3
• Polarizability: 45.433426 Å^3
• Polar Surface Area: 67.23 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -6.36
• Polar Surface Area: 67.23 Å^2