3-(2H-1,3-benzodioxol-5-yl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]propanamide

• ChemBase ID: 559029
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N1(c2nccnc2)CC(NC(=O)CCc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1cnccn1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N4O3/c24-19(6-4-14-3-5-16-17(10-14)26-13-25-16)22-15-2-1-9-23(12-15)18-11-20-7-8-21-18/h3,5,7-8,10-11,15H,1-2,4,6,9,12-13H2,(H,22,24)
• InChIKey: NTWOZRGUSRZDSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-(1-pyrazin-2-ylpiperidin-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.893073
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6298616
• LogD (pH = 7.4): 1.6299702
• Log P: 1.6299716
• Molar Refractivity: 96.1809 cm^3
• Polarizability: 36.965897 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -3.83
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5