1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 433075
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(Cc2c(OC)cccc2OC)CCC1
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C)OC
• InChI: InChI=1S/C24H29N3O2/c1-17-9-11-18(12-10-17)20-14-25-26-24(20)19-6-5-13-27(15-19)16-21-22(28-2)7-4-8-23(21)29-3/h4,7-12,14,19H,5-6,13,15-16H2,1-3H3,(H,25,26)
• InChIKey: BGOFGHAHDYJVPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(2,6-dimethoxybenzyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2404757
• LogD (pH = 7.4): 2.9638133
• Log P: 4.218924
• Molar Refractivity: 118.0332 cm^3
• Polarizability: 46.284676 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.69
• LOG S: -5.44
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4