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

• ChemBase ID: 794307
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N2CC(NCC2)C)cc1
• Canonical SMILES: CC1NCCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H31N5O2/c1-16-14-25(12-8-22-16)19-5-4-18(13-23-19)21(28)24-10-6-17(7-11-24)15-26-9-2-3-20(26)27/h4-5,13,16-17,22H,2-3,6-12,14-15H2,1H3
• InChIKey: ZLWSIGZBDSVZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4170957
• LogD (pH = 7.4): -0.8839576
• Log P: 0.57801807
• Molar Refractivity: 110.1248 cm^3
• Polarizability: 41.584995 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.32
• LOG S: -3.05
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 4