6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-3-(piperidine-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 402557
• Molecular Formular: C26H35N3O4
• Molecular Mass: 453.5738
• Monoisotopic Mass: 453.26275662
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)N1CCCCC1
• Canonical SMILES: Cc1ccc(cc1)OCc1c(c(=O)cc(n1CCN1CCOCC1)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C26H35N3O4/c1-20-6-8-22(9-7-20)33-19-23-25(26(31)28-10-4-3-5-11-28)24(30)18-21(2)29(23)13-12-27-14-16-32-17-15-27/h6-9,18H,3-5,10-17,19H2,1-2H3
• InChIKey: CEZXDOXQMCNFSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-3-(piperidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-3-(piperidine-1-carbonyl)pyridin-4-one
• Synonyms: 6-methyl-2-[(4-methylphenoxy)methyl]-1-[2-(4-morpholinyl)ethyl]-3-(1-piperidinylcarbonyl)-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1704655
• LogD (pH = 7.4): 2.7251923
• Log P: 2.739771
• Molar Refractivity: 132.3196 cm^3
• Polarizability: 49.72832 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.23
• LOG S: -2.69
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 7