1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 508385
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n1(ncc(c1)CN1CCC(CCn2nccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H27N5O/c1-27-21-6-3-2-5-20(21)26-17-19(15-23-26)16-24-12-7-18(8-13-24)9-14-25-11-4-10-22-25/h2-6,10-11,15,17-18H,7-9,12-14,16H2,1H3
• InChIKey: VMLKTLWPNWHFPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-4-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11982066
• LogD (pH = 7.4): 1.8854371
• Log P: 2.907748
• Molar Refractivity: 119.346 cm^3
• Polarizability: 41.78483 Å^3
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -3.34
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 7