1-{1-[(3,5-dichloro-2-methoxyphenyl)methyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase ID: 664921
• Molecular Formular: C17H22Cl2N2O2
• Molecular Mass: 357.27478
• Monoisotopic Mass: 356.10583331
• SMILES: N1(C(=O)CCC1)C1CN(Cc2c(c(cc(c2)Cl)Cl)OC)CCC1
• Canonical SMILES: COc1c(CN2CCCC(C2)N2CCCC2=O)cc(cc1Cl)Cl
• InChI: InChI=1S/C17H22Cl2N2O2/c1-23-17-12(8-13(18)9-15(17)19)10-20-6-2-4-14(11-20)21-7-3-5-16(21)22/h8-9,14H,2-7,10-11H2,1H3
• InChIKey: YMFNAOAONFXTPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3,5-dichloro-2-methoxyphenyl)methyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{1-[(3,5-dichloro-2-methoxyphenyl)methyl]piperidin-3-yl}pyrrolidin-2-one
• Synonyms: 1-[1-(3,5-dichloro-2-methoxybenzyl)piperidin-3-yl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8902706
• LogD (pH = 7.4): 2.8549438
• Log P: 2.903167
• Molar Refractivity: 93.0703 cm^3
• Polarizability: 36.321697 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -4.27
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4