1-[2-(dimethylamino)ethyl]-6-methyl-3-(3-methylpiperidine-1-carbonyl)-2-(2-phenylethyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 320175
• Molecular Formular: C25H35N3O2
• Molecular Mass: 409.5643
• Monoisotopic Mass: 409.27292738
• SMILES: c1(c(n(c(cc1=O)C)CCN(C)C)CCc1ccccc1)C(=O)N1CC(CCC1)C
• Canonical SMILES: CN(CCn1c(C)cc(=O)c(c1CCc1ccccc1)C(=O)N1CCCC(C1)C)C
• InChI: InChI=1S/C25H35N3O2/c1-19-9-8-14-27(18-19)25(30)24-22(13-12-21-10-6-5-7-11-21)28(16-15-26(3)4)20(2)17-23(24)29/h5-7,10-11,17,19H,8-9,12-16,18H2,1-4H3
• InChIKey: NTUQTLPJWBJFSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-6-methyl-3-(3-methylpiperidine-1-carbonyl)-2-(2-phenylethyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-6-methyl-3-(3-methylpiperidine-1-carbonyl)-2-(2-phenylethyl)pyridin-4-one
• Synonyms: 1-[2-(dimethylamino)ethyl]-6-methyl-3-[(3-methyl-1-piperidinyl)carbonyl]-2-(2-phenylethyl)-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1383955
• LogD (pH = 7.4): 2.904506
• Log P: 3.623476
• Molar Refractivity: 126.0919 cm^3
• Polarizability: 47.254715 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.15
• LOG S: -3.76
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 6