5-methyl-1-(4-{4-[(oxan-4-yl)amino]piperidin-1-yl}phenyl)pyrrolidin-2-one

• ChemBase ID: 690293
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)CCC1C)c1ccc(N2CCC(NC3CCOCC3)CC2)cc1
• Canonical SMILES: CC1CCC(=O)N1c1ccc(cc1)N1CCC(CC1)NC1CCOCC1
• InChI: InChI=1S/C21H31N3O2/c1-16-2-7-21(25)24(16)20-5-3-19(4-6-20)23-12-8-17(9-13-23)22-18-10-14-26-15-11-18/h3-6,16-18,22H,2,7-15H2,1H3
• InChIKey: XPDJTLLNSZLJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(4-{4-[(oxan-4-yl)amino]piperidin-1-yl}phenyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-methyl-1-{4-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl}pyrrolidin-2-one
• Synonyms: 5-methyl-1-{4-[4-(tetrahydro-2H-pyran-4-ylamino)piperidin-1-yl]phenyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8067788
• LogD (pH = 7.4): -1.4041345
• Log P: 1.4315884
• Molar Refractivity: 104.4115 cm^3
• Polarizability: 40.317364 Å^3
• Polar Surface Area: 44.81 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: 1.77
• LOG S: -3.32
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4