1-[(2-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 582608
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: c1(c(C2CN(Cc3c(OC)cccc3)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)c1[nH]ncc1CC(C)C
• InChI: InChI=1S/C20H29N3O/c1-15(2)11-18-12-21-22-20(18)17-8-6-10-23(14-17)13-16-7-4-5-9-19(16)24-3/h4-5,7,9,12,15,17H,6,8,10-11,13-14H2,1-3H3,(H,21,22)
• InChIKey: YWTCZYLLEHCAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-[(2-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 3-(4-isobutyl-1H-pyrazol-5-yl)-1-(2-methoxybenzyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7991718
• LogD (pH = 7.4): 2.4637213
• Log P: 3.9055264
• Molar Refractivity: 100.1844 cm^3
• Polarizability: 38.31425 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.19
• LOG S: -3.85
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4