1-{4-oxo-4-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]butyl}pyrrolidin-2-one

• ChemBase ID: 556394
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)CCCN1CCCC1=O
• InChI: InChI=1S/C19H27N3O3/c23-18-8-4-11-21(18)12-5-9-19(24)22-13-3-7-17(14-22)25-15-16-6-1-2-10-20-16/h1-2,6,10,17H,3-5,7-9,11-15H2
• InChIKey: DQLXSAVTSLQVOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-oxo-4-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]butyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{4-oxo-4-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]butyl}pyrrolidin-2-one
• Synonyms: 1-{4-oxo-4-[3-(2-pyridinylmethoxy)-1-piperidinyl]butyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.28685552
• LogD (pH = 7.4): 0.29489166
• Log P: 0.29499513
• Molar Refractivity: 94.4974 cm^3
• Polarizability: 36.874214 Å^3
• Polar Surface Area: 62.74 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 0.31
• LOG S: -1.99
• Polar Surface Area: 62.74 Å^2