3-(4-phenylbenzoyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase ID: 337699
• Molecular Formular: C25H29N3O
• Molecular Mass: 387.51726
• Monoisotopic Mass: 387.23106256
• SMILES: n1(ncc(c1)CN1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1)C(C)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C25H29N3O/c1-19(2)28-17-20(15-26-28)16-27-14-6-9-24(18-27)25(29)23-12-10-22(11-13-23)21-7-4-3-5-8-21/h3-5,7-8,10-13,15,17,19,24H,6,9,14,16,18H2,1-2H3
• InChIKey: WCAYVWTXCIEJMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenylbenzoyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC Traditional name: 1-[(1-isopropylpyrazol-4-yl)methyl]-3-(4-phenylbenzoyl)piperidine
• Synonyms: 4-biphenylyl{1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.48749
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7158856
• LogD (pH = 7.4): 4.3691325
• Log P: 4.746368
• Molar Refractivity: 129.8527 cm^3
• Polarizability: 46.939926 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.97
• LOG S: -5.19
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5