3-[(1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}piperidin-4-yl)amino]oxolan-2-one

• ChemBase ID: 314987
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: C(=O)(N1CCCC1)Cc1ccc(N2CCC(NC3C(=O)OCC3)CC2)cc1
• Canonical SMILES: O=C1OCCC1NC1CCN(CC1)c1ccc(cc1)CC(=O)N1CCCC1
• InChI: InChI=1S/C21H29N3O3/c25-20(24-10-1-2-11-24)15-16-3-5-18(6-4-16)23-12-7-17(8-13-23)22-19-9-14-27-21(19)26/h3-6,17,19,22H,1-2,7-15H2
• InChIKey: SKIQUIDMGCUZBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}piperidin-4-yl)amino]oxolan-2-one
• IUPAC Traditional name: 3-[(1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}piperidin-4-yl)amino]oxolan-2-one
• Synonyms: 3-[(1-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]phenyl}-4-piperidinyl)amino]dihydro-2(3H)-furanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.024044108
• LogD (pH = 7.4): 1.0737536
• Log P: 1.1332716
• Molar Refractivity: 104.6026 cm^3
• Polarizability: 40.406853 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -2.82
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5