6-(2,3-dihydro-1H-isoindol-2-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 418340
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)Cc2c(C1)cccc2
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O/c1-25-13-5-4-8-20(25)11-12-23-22(27)17-9-10-21(24-14-17)26-15-18-6-2-3-7-19(18)16-26/h2-3,6-7,9-10,14,20H,4-5,8,11-13,15-16H2,1H3,(H,23,27)
• InChIKey: DOQPGNFHKMVKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dihydro-1H-isoindol-2-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(1,3-dihydroisoindol-2-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 6-(1,3-dihydro-2H-isoindol-2-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.598394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35546026
• LogD (pH = 7.4): 1.2013168
• Log P: 2.996829
• Molar Refractivity: 110.4822 cm^3
• Polarizability: 41.477882 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.23
• LOG S: -4.62
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5