1-ethyl-2-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 542789
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(=O)cc(C(=O)NCCN2CC(c3ccccc3)CCC2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-2-24-13-10-18(15-20(24)25)21(26)22-11-14-23-12-6-9-19(16-23)17-7-4-3-5-8-17/h3-5,7-8,10,13,15,19H,2,6,9,11-12,14,16H2,1H3,(H,22,26)
• InChIKey: IWOIYVOMSWTOOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 1-ethyl-2-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-4-carboxamide
• Synonyms: 1-ethyl-2-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.762442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0358031
• LogD (pH = 7.4): 0.7198712
• Log P: 1.8169206
• Molar Refractivity: 105.1364 cm^3
• Polarizability: 39.878674 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: 2.01
• LOG S: -3.49
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 6