3-(4-methylphenoxymethyl)-1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]piperidine

• ChemBase ID: 444188
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1n[nH]c(c1)c1ccc(cc1)C
• InChI: InChI=1S/C24H27N3O2/c1-17-5-9-20(10-6-17)22-14-23(26-25-22)24(28)27-13-3-4-19(15-27)16-29-21-11-7-18(2)8-12-21/h5-12,14,19H,3-4,13,15-16H2,1-2H3,(H,25,26)
• InChIKey: RGRDWLRRMSXQDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenoxymethyl)-1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]piperidine
• IUPAC Traditional name: 3-(4-methylphenoxymethyl)-1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]piperidine
• Synonyms: 3-[(4-methylphenoxy)methyl]-1-{[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.070475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7096972
• LogD (pH = 7.4): 4.7088065
• Log P: 4.7097106
• Molar Refractivity: 116.0447 cm^3
• Polarizability: 45.061222 Å^3
• Polar Surface Area: 58.22 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.69
• LOG S: -5.19
• Polar Surface Area: 58.22 Å^2