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

• ChemBase ID: 440018
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2cc(ccc2OC)C(C)C)CC1
• Canonical SMILES: COc1ccc(cc1CN1CCC(CC1)N1CCCC1=O)C(C)C
• InChI: InChI=1S/C20H30N2O2/c1-15(2)16-6-7-19(24-3)17(13-16)14-21-11-8-18(9-12-21)22-10-4-5-20(22)23/h6-7,13,15,18H,4-5,8-12,14H2,1-3H3
• InChIKey: LAXLCMRKWSYOQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-{1-[(5-isopropyl-2-methoxyphenyl)methyl]piperidin-4-yl}pyrrolidin-2-one
• Synonyms: 1-[1-(5-isopropyl-2-methoxybenzyl)piperidin-4-yl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.008750765
• LogD (pH = 7.4): 1.7580013
• Log P: 2.482684
• Molar Refractivity: 97.8723 cm^3
• Polarizability: 37.983833 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -4.07
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5