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

• ChemBase ID: 495263
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NC(CCC)C)cc1
• Canonical SMILES: CCCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O)C
• InChI: InChI=1S/C21H32N4O2/c1-3-5-16(2)23-19-8-7-18(14-22-19)21(27)24-12-9-17(10-13-24)15-25-11-4-6-20(25)26/h7-8,14,16-17H,3-6,9-13,15H2,1-2H3,(H,22,23)
• InChIKey: FRIGOQZRFYIGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-{6-[(pentan-2-yl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-({1-[6-(pentan-2-ylamino)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• Synonyms: 1-{[1-({6-[(1-methylbutyl)amino]-3-pyridinyl}carbonyl)-4-piperidinyl]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6816571
• LogD (pH = 7.4): 1.8008091
• Log P: 1.8025796
• Molar Refractivity: 109.0082 cm^3
• Polarizability: 40.781208 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.05
• LOG S: -4.15
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5