2-ethyl-6-methyl-3-(4-phenylazepane-1-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridin-4-one

• ChemBase ID: 580220
• Molecular Formular: C28H39N3O2
• Molecular Mass: 449.62816
• Monoisotopic Mass: 449.3042275
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: CCc1n(CCN2CCCCC2)c(C)cc(=O)c1C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C28H39N3O2/c1-3-25-27(26(32)21-22(2)31(25)20-19-29-15-8-5-9-16-29)28(33)30-17-10-13-24(14-18-30)23-11-6-4-7-12-23/h4,6-7,11-12,21,24H,3,5,8-10,13-20H2,1-2H3
• InChIKey: LPZDWLHEIAGQJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-methyl-3-(4-phenylazepane-1-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-ethyl-6-methyl-3-(4-phenylazepane-1-carbonyl)-1-[2-(piperidin-1-yl)ethyl]pyridin-4-one
• Synonyms: 2-ethyl-6-methyl-3-[(4-phenyl-1-azepanyl)carbonyl]-1-[2-(1-piperidinyl)ethyl]-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.741309
• LogD (pH = 7.4): 3.5153437
• Log P: 4.3958883
• Molar Refractivity: 138.3109 cm^3
• Polarizability: 52.13065 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.26
• LOG S: -4.75
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 5