6-(2H-1,3-benzodioxol-5-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 735412
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(c2cc3c(OCO3)cc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1ccc2c(c1)OCO2)NCCCc1ccccn1
• InChI: InChI=1S/C21H19N3O3/c25-21(23-11-3-5-17-4-1-2-10-22-17)16-6-8-18(24-13-16)15-7-9-19-20(12-15)27-14-26-19/h1-2,4,6-10,12-13H,3,5,11,14H2,(H,23,25)
• InChIKey: MXMDRNCQQROFGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2H-1,3-benzodioxol-5-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(2H-1,3-benzodioxol-5-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(1,3-benzodioxol-5-yl)-N-(3-pyridin-2-ylpropyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.971501
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5513887
• LogD (pH = 7.4): 2.5994956
• Log P: 2.6001453
• Molar Refractivity: 99.7952 cm^3
• Polarizability: 39.893963 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -2.92
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6