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

• ChemBase ID: 414959
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1(ncc(c1)CN1CC(N2C(C)CCCC2)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C20H28N4O/c1-16-7-5-6-10-23(16)18-14-22(15-18)12-17-11-21-24(13-17)19-8-3-4-9-20(19)25-2/h3-4,8-9,11,13,16,18H,5-7,10,12,14-15H2,1-2H3
• InChIKey: VMARGXKQDOAXRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.06363296
• LogD (pH = 7.4): 1.6157614
• Log P: 3.0166175
• Molar Refractivity: 101.7067 cm^3
• Polarizability: 39.957363 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -2.9
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5