1-[(1-benzylpiperidin-3-yl)methyl]pyrrolidin-2-one

• ChemBase ID: 474673
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: N1(C(=O)CCC1)CC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H24N2O/c20-17-9-5-11-19(17)14-16-8-4-10-18(13-16)12-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2
• InChIKey: DUHZSUYMXZBYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-benzylpiperidin-3-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(1-benzylpiperidin-3-yl)methyl]pyrrolidin-2-one
• Synonyms: 1-[(1-benzylpiperidin-3-yl)methyl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.269753
• LogD (pH = 7.4): 0.35253882
• Log P: 1.8975035
• Molar Refractivity: 81.9375 cm^3
• Polarizability: 31.871769 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.07
• LOG S: -2.95
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4