1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(4-phenylbenzoyl)piperidine

• ChemBase ID: 642443
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: c1(cn(nc1)CC)CN1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H27N3O/c1-2-27-17-19(15-25-27)16-26-14-6-9-23(18-26)24(28)22-12-10-21(11-13-22)20-7-4-3-5-8-20/h3-5,7-8,10-13,15,17,23H,2,6,9,14,16,18H2,1H3
• InChIKey: BRTPNLRCUUTWTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(4-phenylbenzoyl)piperidine
• IUPAC Traditional name: 1-[(1-ethylpyrazol-4-yl)methyl]-3-(4-phenylbenzoyl)piperidine
• Synonyms: 4-biphenylyl{1-[(1-ethyl-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): 2.2468188
• LogD (pH = 7.4): 3.9198585
• Log P: 4.329793
• Molar Refractivity: 125.4339 cm^3
• Polarizability: 45.0933 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: 4.67
• LOG S: -4.72
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5