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

• ChemBase ID: 535268
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NC(CCO)C)cc1
• Canonical SMILES: OCCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O)C
• InChI: InChI=1S/C20H30N4O3/c1-15(8-12-25)22-18-5-4-17(13-21-18)20(27)23-10-6-16(7-11-23)14-24-9-2-3-19(24)26/h4-5,13,15-16,25H,2-3,6-12,14H2,1H3,(H,21,22)
• InChIKey: OLSYGRDRRZJAGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.924345
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.27218768
• LogD (pH = 7.4): -0.15322883
• Log P: -0.1514616
• Molar Refractivity: 106.2923 cm^3
• Polarizability: 39.582382 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.48
• LOG S: -2.83
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 7