1-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)-2-methylpiperidine

• ChemBase ID: 688560
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(N2C(C)CCCC2)C1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C20H28N4O/c1-15-5-3-4-10-24(15)18-13-23(14-18)12-17-11-21-22-20(17)16-6-8-19(25-2)9-7-16/h6-9,11,15,18H,3-5,10,12-14H2,1-2H3,(H,21,22)
• InChIKey: FKQVMLCDCCWCJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)-2-methylpiperidine
• IUPAC Traditional name: 1-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)-2-methylpiperidine
• Synonyms: 1-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-azetidinyl)-2-methylpiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06837362
• LogD (pH = 7.4): 1.6640718
• Log P: 3.2680588
• Molar Refractivity: 101.7966 cm^3
• Polarizability: 40.647938 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -2.53
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5