6-(benzylamino)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 862797
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(NCc2ccccc2)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)NCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-25-14-6-5-9-19(25)12-13-22-21(26)18-10-11-20(24-16-18)23-15-17-7-3-2-4-8-17/h2-4,7-8,10-11,16,19H,5-6,9,12-15H2,1H3,(H,22,26)(H,23,24)
• InChIKey: MTGRSBGBLWZMDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzylamino)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(benzylamino)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 6-(benzylamino)-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.633644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7845216
• LogD (pH = 7.4): 0.81268585
• Log P: 2.610336
• Molar Refractivity: 107.6928 cm^3
• Polarizability: 40.372612 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.89
• LOG S: -4.59
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7