N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-oxopiperidine-3-carboxamide

• ChemBase ID: 715972
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)C2C(=O)NCCC2)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)C1CCCNC1=O)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-24(14-15-7-3-2-4-8-15)18-16(9-5-11-21-18)13-23-20(26)17-10-6-12-22-19(17)25/h2-5,7-9,11,17H,6,10,12-14H2,1H3,(H,22,25)(H,23,26)
• InChIKey: LILUYIKIUILDKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-oxopiperidine-3-carboxamide
• Synonyms: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-oxopiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.320025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2615614
• LogD (pH = 7.4): 1.9264637
• Log P: 1.9501469
• Molar Refractivity: 101.6799 cm^3
• Polarizability: 38.419437 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.51
• LOG S: -2.21
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6