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

• ChemBase ID: 549781
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NCc2cc3c(OCO3)cc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccc2c(c1)OCO2)NCCCc1ccccn1
• InChI: InChI=1S/C22H22N4O3/c27-22(24-11-3-5-18-4-1-2-10-23-18)17-7-9-21(26-14-17)25-13-16-6-8-19-20(12-16)29-15-28-19/h1-2,4,6-10,12,14H,3,5,11,13,15H2,(H,24,27)(H,25,26)
• InChIKey: FILSDDPUHBRTSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6342745
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.191367
• LogD (pH = 7.4): 2.3563905
• Log P: 2.3587785
• Molar Refractivity: 110.1509 cm^3
• Polarizability: 41.522892 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.3
• LOG S: -3.56
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 8