5-methoxy-2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-4H-pyran-4-one

• ChemBase ID: 635822
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C19H29N3O4/c1-14(21-10-8-20(2)9-11-21)15-4-6-22(7-5-15)19(24)17-12-16(23)18(25-3)13-26-17/h12-15H,4-11H2,1-3H3
• InChIKey: SQOYHKPATZDWTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-4H-pyran-4-one
• IUPAC Traditional name: 5-methoxy-2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}pyran-4-one
• Synonyms: 5-methoxy-2-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}carbonyl)-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.554147
• LogD (pH = 7.4): -0.8493465
• Log P: 0.4763201
• Molar Refractivity: 102.313 cm^3
• Polarizability: 38.791542 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.94
• LOG S: -2.36
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 4