2-(2H-1,3-benzodioxol-5-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 475781
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O3/c23-19(13-15-5-6-17-18(12-15)25-14-24-17)22-10-2-1-4-16(22)7-11-21-9-3-8-20-21/h3,5-6,8-9,12,16H,1-2,4,7,10-11,13-14H2
• InChIKey: HCEFSZBBPWHFPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• Synonyms: 1-(1,3-benzodioxol-5-ylacetyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.074175
• LogD (pH = 7.4): 2.0743093
• Log P: 2.074311
• Molar Refractivity: 104.4181 cm^3
• Polarizability: 36.255985 Å^3
• Polar Surface Area: 56.59 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: 2.51
• LOG S: -3.83
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5