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

• ChemBase ID: 779482
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NCC(OC)CC)cc1
• Canonical SMILES: CCC(CNc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O)OC
• InChI: InChI=1S/C21H32N4O3/c1-3-18(28-2)14-23-19-7-6-17(13-22-19)21(27)24-11-8-16(9-12-24)15-25-10-4-5-20(25)26/h6-7,13,16,18H,3-5,8-12,14-15H2,1-2H3,(H,22,23)
• InChIKey: AWOYQGFVQTXLGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.089725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83194935
• LogD (pH = 7.4): 0.95243406
• Log P: 0.95422757
• Molar Refractivity: 110.7021 cm^3
• Polarizability: 41.489517 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.67
• LOG S: -2.6
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8