1-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-(methoxymethyl)piperidine

• ChemBase ID: 611373
• Molecular Formular: C17H22ClN3O
• Molecular Mass: 319.82908
• Monoisotopic Mass: 319.14514002
• SMILES: n1(ncc(c1)CN1C(COC)CCCC1)c1cc(Cl)ccc1
• Canonical SMILES: COCC1CCCCN1Cc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H22ClN3O/c1-22-13-17-6-2-3-8-20(17)11-14-10-19-21(12-14)16-7-4-5-15(18)9-16/h4-5,7,9-10,12,17H,2-3,6,8,11,13H2,1H3
• InChIKey: KETZQSJOYPLHRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-(methoxymethyl)piperidine
• IUPAC Traditional name: 1-{[1-(3-chlorophenyl)pyrazol-4-yl]methyl}-2-(methoxymethyl)piperidine
• Synonyms: 1-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-(methoxymethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.73107165
• LogD (pH = 7.4): 2.50155
• Log P: 3.4676635
• Molar Refractivity: 90.6229 cm^3
• Polarizability: 35.48697 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -3.0
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5