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

• ChemBase ID: 603386
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: c1(c(C2CN(Cc3cc(c(cc3)OC)OC)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C24H29N3O2/c1-17-6-4-7-19(12-17)21-14-25-26-24(21)20-8-5-11-27(16-20)15-18-9-10-22(28-2)23(13-18)29-3/h4,6-7,9-10,12-14,20H,5,8,11,15-16H2,1-3H3,(H,25,26)
• InChIKey: SHIKDDIGPMZTFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.399036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0548528
• LogD (pH = 7.4): 2.6797907
• Log P: 4.218924
• Molar Refractivity: 118.0332 cm^3
• Polarizability: 46.28681 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: 4.34
• LOG S: -5.27
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4