N-(2H-1,3-benzodioxol-5-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 585067
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O3/c23-18(20-14-5-6-16-17(12-14)25-13-24-16)22-10-2-1-4-15(22)7-11-21-9-3-8-19-21/h3,5-6,8-9,12,15H,1-2,4,7,10-11,13H2,(H,20,23)
• InChIKey: LMRMACNWZNXEGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.461458
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1475341
• LogD (pH = 7.4): 2.1476681
• Log P: 2.14767
• Molar Refractivity: 104.828 cm^3
• Polarizability: 35.55629 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.68
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4