3-(azepane-1-carbonyl)-5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 863718
• Molecular Formular: C27H35ClN4O3
• Molecular Mass: 499.0448
• Monoisotopic Mass: 498.23976868
• SMILES: c1(c(=O)c(C(=O)N2CCCCCC2)cn(c1)CC(C)C)C(=O)N1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCN(CC2)c2ccccc2Cl)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C27H35ClN4O3/c1-20(2)17-29-18-21(26(34)31-11-7-3-4-8-12-31)25(33)22(19-29)27(35)32-15-13-30(14-16-32)24-10-6-5-9-23(24)28/h5-6,9-10,18-20H,3-4,7-8,11-17H2,1-2H3
• InChIKey: PHAXPIAWKBDOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyridin-4-one
• Synonyms: 3-(1-azepanylcarbonyl)-5-{[4-(2-chlorophenyl)-1-piperazinyl]carbonyl}-1-isobutyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9936228
• LogD (pH = 7.4): 3.993627
• Log P: 3.9936273
• Molar Refractivity: 140.1315 cm^3
• Polarizability: 52.982292 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.12
• LOG S: -6.34
• Polar Surface Area: 65.86 Å^2
• Rotatable Bonds: 4