N-(3-methoxyphenyl)-3-[1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 569899
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(OC)ccc2)c[nH]c(=O)cc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C21H25N3O4/c1-28-18-4-2-3-17(13-18)23-20(26)7-5-15-9-11-24(12-10-15)21(27)16-6-8-19(25)22-14-16/h2-4,6,8,13-15H,5,7,9-12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: WHGNUEFVMBFBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-3-[1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-3-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(3-methoxyphenyl)-3-{1-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]piperidin-4-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.586887
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0752325
• LogD (pH = 7.4): 1.0749866
• Log P: 1.0752367
• Molar Refractivity: 107.9586 cm^3
• Polarizability: 40.32113 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.52
• LOG S: -2.44
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 6