1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 823003
• Molecular Formular: C22H25ClN4O3
• Molecular Mass: 428.9119
• Monoisotopic Mass: 428.16151836
• SMILES: c1(nc(c(o1)C)CN1C(CCn2nccc2)CCCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1CCn1cccn1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H25ClN4O3/c1-15-19(13-26-8-3-2-5-16(26)6-10-27-9-4-7-24-27)25-22(30-15)17-11-20-21(12-18(17)23)29-14-28-20/h4,7,9,11-12,16H,2-3,5-6,8,10,13-14H2,1H3
• InChIKey: NIWIBCLDRHIBOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.85690725
• LogD (pH = 7.4): 2.6277735
• Log P: 3.5892894
• Molar Refractivity: 135.2809 cm^3
• Polarizability: 44.56708 Å^3
• Polar Surface Area: 65.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.74
• LOG S: -3.15
• Polar Surface Area: 65.55 Å^2
• Rotatable Bonds: 6