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

• ChemBase ID: 325401
• Molecular Formular: C27H38N4O2
• Molecular Mass: 450.61622
• Monoisotopic Mass: 450.29947648
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H38N4O2/c1-4-24-26(25(32)18-21(3)31(24)20-23-12-9-13-29(23)5-2)27(33)30-16-14-28(15-17-30)19-22-10-7-6-8-11-22/h6-8,10-11,18,23H,4-5,9,12-17,19-20H2,1-3H3
• InChIKey: CVWCADGGLAMRHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzylpiperazine-1-carbonyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-(4-benzylpiperazine-1-carbonyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methylpyridin-4-one
• Synonyms: 3-[(4-benzyl-1-piperazinyl)carbonyl]-2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-6-methyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6910217
• LogD (pH = 7.4): 1.9544567
• Log P: 3.2237296
• Molar Refractivity: 137.4048 cm^3
• Polarizability: 51.809566 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.51
• LOG S: -1.54
• Polar Surface Area: 48.79 Å^2
• Rotatable Bonds: 5