1-({1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase ID: 583112
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H31N5O2/c1-23-11-13-24(14-12-23)19-5-4-18(15-22-19)21(28)25-9-6-17(7-10-25)16-26-8-2-3-20(26)27/h4-5,15,17H,2-3,6-14,16H2,1H3
• InChIKey: RINIMTYUVMWMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-({1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• Synonyms: 1-[(1-{[6-(4-methylpiperazin-1-yl)pyridin-3-yl]carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3675684
• LogD (pH = 7.4): 0.23699193
• Log P: 0.54449093
• Molar Refractivity: 111.0007 cm^3
• Polarizability: 41.585003 Å^3
• Polar Surface Area: 59.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.12
• LOG S: -3.22
• Polar Surface Area: 59.99 Å^2
• Rotatable Bonds: 4