1-(1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one

• ChemBase ID: 543013
• Molecular Formular: C26H31N5O
• Molecular Mass: 429.55724
• Monoisotopic Mass: 429.25286064
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1CCC(N2CCC(=O)NCC2)CC1
• Canonical SMILES: O=C1NCCN(CC1)C1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H31N5O/c32-25-12-16-31(17-13-27-25)24-10-14-30(15-11-24)19-23-18-28-29-26(23)22-8-6-21(7-9-22)20-4-2-1-3-5-20/h1-9,18,24H,10-17,19H2,(H,27,32)(H,28,29)
• InChIKey: OACPMZLDMOXHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
• Synonyms: 1-(1-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.280467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8824825
• LogD (pH = 7.4): 0.6656074
• Log P: 2.8861382
• Molar Refractivity: 129.1735 cm^3
• Polarizability: 52.190434 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.02
• LOG S: -2.32
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 5