N-(2-{[1-(2-methylpropyl)-6-oxopiperidin-3-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase ID: 675377
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCNC(=O)c1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(CCC1=O)C(=O)NCCNC(=O)c1cccnc1)C
• InChI: InChI=1S/C18H26N4O3/c1-13(2)11-22-12-15(5-6-16(22)23)18(25)21-9-8-20-17(24)14-4-3-7-19-10-14/h3-4,7,10,13,15H,5-6,8-9,11-12H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: GRNZVCRRQDLEGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[1-(2-methylpropyl)-6-oxopiperidin-3-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{[1-(2-methylpropyl)-6-oxopiperidin-3-yl]formamido}ethyl)pyridine-3-carboxamide
• Synonyms: N-(2-{[(1-isobutyl-6-oxopiperidin-3-yl)carbonyl]amino}ethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.213376
• Log P: -0.21331117
• Molar Refractivity: 94.2118 cm^3
• Polarizability: 36.086445 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.815932
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21841277

供应商提供(Chembridge)

• Log P: 0.06
• LOG S: -3.09
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2