3-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-1,4-dihydropyridin-4-one

• ChemBase ID: 866161
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: c1(c(n(c(cc1=O)C)Cc1oc(cc1)C)C1CC1)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Cc1ccc(o1)Cn1c(C)cc(=O)c(c1C1CC1)C(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H31N3O3/c1-19-16-24(31)25(26(22-9-10-22)30(19)18-23-11-8-20(2)33-23)27(32)29-14-12-28(13-15-29)17-21-6-4-3-5-7-21/h3-8,11,16,22H,9-10,12-15,17-18H2,1-2H3
• InChIKey: KUROYNFHVXQJDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]pyridin-4-one
• Synonyms: 3-[(4-benzyl-1-piperazinyl)carbonyl]-2-cyclopropyl-6-methyl-1-[(5-methyl-2-furyl)methyl]-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3107958
• LogD (pH = 7.4): 3.2261348
• Log P: 3.2682407
• Molar Refractivity: 132.2485 cm^3
• Polarizability: 49.286488 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.51
• LOG S: -3.88
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 6