N-[(3-methoxyphenyl)methyl]-3-[1-(6-oxo-1,6-dihydropyridine-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 753029
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)[nH]c(=O)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C22H27N3O4/c1-29-18-7-2-5-17(13-18)14-23-20(26)11-10-16-6-4-12-25(15-16)22(28)19-8-3-9-21(27)24-19/h2-3,5,7-9,13,16H,4,6,10-12,14-15H2,1H3,(H,23,26)(H,24,27)
• InChIKey: BFLYGUFTIYTJJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-[1-(6-oxo-1,6-dihydropyridine-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-[1-(6-oxo-1H-pyridine-2-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-methoxybenzyl)-3-{1-[(6-oxo-1,6-dihydropyridin-2-yl)carbonyl]piperidin-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.568483
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0526336
• LogD (pH = 7.4): 1.0500668
• Log P: 1.0526677
• Molar Refractivity: 112.2419 cm^3
• Polarizability: 42.16648 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.09
• LOG S: -3.48
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 7