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

• ChemBase ID: 453402
• Molecular Formular: C27H31N3O4
• Molecular Mass: 461.55274
• Monoisotopic Mass: 461.23145649
• SMILES: c1(c(n(c(cc1=O)C)Cc1oc(cc1)C)C1CC1)C(=O)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)c1c(=O)cc(n(c1C1CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C27H31N3O4/c1-18-16-24(31)25(26(20-5-6-20)30(18)17-23-9-4-19(2)34-23)27(32)29-14-12-28(13-15-29)21-7-10-22(33-3)11-8-21/h4,7-11,16,20H,5-6,12-15,17H2,1-3H3
• InChIKey: KWHKDJRXWOLMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 49.58528 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.264049
• LogD (pH = 7.4): 3.2770483
• Log P: 3.2772164
• Molar Refractivity: 134.5976 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 1.42
• LOG S: -5.07