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

• ChemBase ID: 524904
• Molecular Formular: C27H29N3O2
• Molecular Mass: 427.53806
• Monoisotopic Mass: 427.22597718
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cc(c(cc2)OC)OC)CC1)c1cc2c(cc1)cccc2
• Canonical SMILES: COc1ccc(cc1OC)CN1CCC(CC1)c1[nH]ncc1c1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H29N3O2/c1-31-25-10-7-19(15-26(25)32-2)18-30-13-11-21(12-14-30)27-24(17-28-29-27)23-9-8-20-5-3-4-6-22(20)16-23/h3-10,15-17,21H,11-14,18H2,1-2H3,(H,28,29)
• InChIKey: YAUBUSQLZRZXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.92
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 4.86

JChem

• Molar Refractivity: 129.541 cm^3
• Polarizability: 52.101994 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.428515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7478491
• LogD (pH = 7.4): 3.492421
• Log P: 4.653423