1-(2-{[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl](methyl)amino}ethyl)piperidin-2-one

• ChemBase ID: 455574
• Molecular Formular: C18H27ClN2O3
• Molecular Mass: 354.87158
• Monoisotopic Mass: 354.17102041
• SMILES: c1(c(cc(c(c1)OC)OCC)Cl)CN(CCN1C(=O)CCCC1)C
• Canonical SMILES: CCOc1cc(Cl)c(cc1OC)CN(CCN1CCCCC1=O)C
• InChI: InChI=1S/C18H27ClN2O3/c1-4-24-17-12-15(19)14(11-16(17)23-3)13-20(2)9-10-21-8-6-5-7-18(21)22/h11-12H,4-10,13H2,1-3H3
• InChIKey: QEAWMYWAASDTRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl](methyl)amino}ethyl)piperidin-2-one
• IUPAC Traditional name: 1-(2-{[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl](methyl)amino}ethyl)piperidin-2-one
• Synonyms: 1-{2-[(2-chloro-4-ethoxy-5-methoxybenzyl)(methyl)amino]ethyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2171534
• LogD (pH = 7.4): 2.3917153
• Log P: 2.4772632
• Molar Refractivity: 96.8671 cm^3
• Polarizability: 37.662285 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.52
• LOG S: -4.79
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8