4,6-dimethyl-3-{4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 390542
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C26H34N4O3/c1-19-18-20(2)27-25(32)24(19)26(33)30-12-10-21(11-13-30)8-9-23(31)29-16-14-28(15-17-29)22-6-4-3-5-7-22/h3-7,18,21H,8-17H2,1-2H3,(H,27,32)
• InChIKey: WNYTVLYKPBORFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-3-{4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4,6-dimethyl-3-{4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• Synonyms: 4,6-dimethyl-3-({4-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.77123
• LogD (pH = 7.4): 1.7747431
• Log P: 1.7748786
• Molar Refractivity: 131.5585 cm^3
• Polarizability: 49.259804 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.53
• LOG S: -5.47
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5