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

• ChemBase ID: 482777
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NC(COC)CC)cc1
• Canonical SMILES: COCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O)CC
• InChI: InChI=1S/C21H32N4O3/c1-3-18(15-28-2)23-19-7-6-17(13-22-19)21(27)24-11-8-16(9-12-24)14-25-10-4-5-20(25)26/h6-7,13,16,18H,3-5,8-12,14-15H2,1-2H3,(H,22,23)
• InChIKey: IRNVIPMKLHBISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.426199
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83927596
• LogD (pH = 7.4): 0.9525573
• Log P: 0.95422757
• Molar Refractivity: 110.7021 cm^3
• Polarizability: 41.489418 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