5-[2-(3-methoxypropyl)piperidine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 440038
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: c1(C(=O)N2C(CCCOC)CCCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C16H24N2O3/c1-12-10-15(19)14(11-17-12)16(20)18-8-4-3-6-13(18)7-5-9-21-2/h10-11,13H,3-9H2,1-2H3,(H,17,19)
• InChIKey: YVEFUEVWGOUTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-methoxypropyl)piperidine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-[2-(3-methoxypropyl)piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
• Synonyms: 5-{[2-(3-methoxypropyl)-1-piperidinyl]carbonyl}-2-methyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Log P: 1.143957
• Molar Refractivity: 83.4911 cm^3
• Polarizability: 31.378796 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.122771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1439562
• LogD (pH = 7.4): 1.1439493

供应商提供(Chembridge)

• Log P: 0.06
• LOG S: -2.69
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1