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

• ChemBase ID: 818378
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: C1(C(=O)c2ccc(cc2)c2ccccc2)CN(CCCn2nccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C24H27N3O/c28-24(22-12-10-21(11-13-22)20-7-2-1-3-8-20)23-9-4-15-26(19-23)16-6-18-27-17-5-14-25-27/h1-3,5,7-8,10-14,17,23H,4,6,9,15-16,18-19H2
• InChIKey: IAPNAFNFFUNLLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.49213
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0100288
• LogD (pH = 7.4): 2.678182
• Log P: 4.110193
• Molar Refractivity: 125.0271 cm^3
• Polarizability: 45.097656 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.65
• LOG S: -4.75
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7