1-methyl-2-oxo-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 792238
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(=O)cc(C(=O)NCC2CN(CCc3ccccc3)CCC2)ccn1C
• Canonical SMILES: O=C(c1ccn(c(=O)c1)C)NCC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-23-12-10-19(14-20(23)25)21(26)22-15-18-8-5-11-24(16-18)13-9-17-6-3-2-4-7-17/h2-4,6-7,10,12,14,18H,5,8-9,11,13,15-16H2,1H3,(H,22,26)
• InChIKey: HFLJXJASEBLHFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 1-methyl-2-oxo-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}pyridine-4-carboxamide
• Synonyms: 1-methyl-2-oxo-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.761518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6842453
• LogD (pH = 7.4): -0.24351552
• Log P: 1.6344233
• Molar Refractivity: 105.198 cm^3
• Polarizability: 39.879707 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.37
• LOG S: -2.95
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 6