1-(2H-1,3-benzodioxole-5-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 751609
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N3O3/c22-18(14-5-6-16-17(12-14)24-13-23-16)21-10-2-1-4-15(21)7-11-20-9-3-8-19-20/h3,5-6,8-9,12,15H,1-2,4,7,10-11,13H2
• InChIKey: ANRRBXXYZXTRGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-(1,3-benzodioxol-5-ylcarbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0940094
• LogD (pH = 7.4): 2.0941439
• Log P: 2.0941455
• Molar Refractivity: 100.3667 cm^3
• Polarizability: 34.20734 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.05
• LOG S: -2.48
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4