2-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}pyridine-4-carboxamide

• ChemBase ID: 480242
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: N1(C2Cc3c(C2)cccc3)CC(Nc2nccc(C(=O)N)c2)CCC1
• Canonical SMILES: NC(=O)c1ccnc(c1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O/c21-20(25)16-7-8-22-19(12-16)23-17-6-3-9-24(13-17)18-10-14-4-1-2-5-15(14)11-18/h1-2,4-5,7-8,12,17-18H,3,6,9-11,13H2,(H2,21,25)(H,22,23)
• InChIKey: RGFGVGXJVGERPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}pyridine-4-carboxamide
• IUPAC Traditional name: 2-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}pyridine-4-carboxamide
• Synonyms: 2-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]amino}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.872412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0079864
• LogD (pH = 7.4): 0.5106176
• Log P: 2.2704482
• Molar Refractivity: 101.0645 cm^3
• Polarizability: 37.642437 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.09
• LOG S: -4.29
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4