2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase ID: 573480
• Molecular Formular: C29H35N3O3
• Molecular Mass: 473.6065
• Monoisotopic Mass: 473.267842
• SMILES: c1(c(n(c(cc1=O)C)Cc1oc(cc1)C)CC)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCc1n(Cc2ccc(o2)C)c(C)cc(=O)c1C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H35N3O3/c1-4-26-28(27(33)17-20(2)32(26)19-25-12-9-21(3)35-25)29(34)31-15-13-30(14-16-31)24-11-10-22-7-5-6-8-23(22)18-24/h5-9,12,17,24H,4,10-11,13-16,18-19H2,1-3H3
• InChIKey: ATEDLSINAMSIOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-4-one
• Synonyms: 2-ethyl-6-methyl-1-[(5-methyl-2-furyl)methyl]-3-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5739994
• LogD (pH = 7.4): 4.016288
• Log P: 4.199879
• Molar Refractivity: 141.9149 cm^3
• Polarizability: 52.817226 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.2
• LOG S: -5.14
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 4