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

• ChemBase ID: 383691
• Molecular Formular: C28H39N3O2
• Molecular Mass: 449.62816
• Monoisotopic Mass: 449.3042275
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1CCN1CCCCC1)C)C(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C28H39N3O2/c1-3-25-27(26(32)20-22(2)31(25)19-18-29-14-8-5-9-15-29)28(33)30-16-12-24(13-17-30)21-23-10-6-4-7-11-23/h4,6-7,10-11,20,24H,3,5,8-9,12-19,21H2,1-2H3
• InChIKey: ZYUXSUDGVHFAPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7413099
• LogD (pH = 7.4): 3.5153437
• Log P: 4.3958883
• Molar Refractivity: 138.3109 cm^3
• Polarizability: 52.05401 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: 3.23
• LOG S: -4.6
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 6