5-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 370859
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: c1(C(=O)N2CCC(C(N3CCN(CC3)C)C)CC2)c[nH]c(=O)cc1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C18H28N4O2/c1-14(21-11-9-20(2)10-12-21)15-5-7-22(8-6-15)18(24)16-3-4-17(23)19-13-16/h3-4,13-15H,5-12H2,1-2H3,(H,19,23)
• InChIKey: HITWIJAWMOIWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.610361
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4908614
• LogD (pH = 7.4): -2.0759835
• Log P: -0.32632977
• Molar Refractivity: 96.3981 cm^3
• Polarizability: 36.684376 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.19
• LOG S: -1.92
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 3