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

• ChemBase ID: 771844
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NC)cc1
• Canonical SMILES: CNc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C17H24N4O2/c1-18-15-5-4-14(11-19-15)17(23)20-9-6-13(7-10-20)12-21-8-2-3-16(21)22/h4-5,11,13H,2-3,6-10,12H2,1H3,(H,18,19)
• InChIKey: KPMVDGXKMXAHHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07527561
• LogD (pH = 7.4): 0.060050882
• Log P: 0.06210565
• Molar Refractivity: 90.7158 cm^3
• Polarizability: 33.430218 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.15
• LOG S: -2.8
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3