1-[(4-methoxyphenyl)methyl]-4-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperazin-2-one

• ChemBase ID: 506514
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: c1(C(=O)N2CC(=O)N(Cc3ccc(cc3)OC)CC2)cc(oc1C)C(C)C
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C21H26N2O4/c1-14(2)19-11-18(15(3)27-19)21(25)23-10-9-22(20(24)13-23)12-16-5-7-17(26-4)8-6-16/h5-8,11,14H,9-10,12-13H2,1-4H3
• InChIKey: HNIPLWJPYJTINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-4-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperazin-2-one
• IUPAC Traditional name: 4-(5-isopropyl-2-methylfuran-3-carbonyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 4-(5-isopropyl-2-methyl-3-furoyl)-1-(4-methoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.404158
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2117712
• LogD (pH = 7.4): 2.2117712
• Log P: 2.2117712
• Molar Refractivity: 103.5452 cm^3
• Polarizability: 39.058147 Å^3
• Polar Surface Area: 62.99 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: 2.64
• LOG S: -4.15
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 5