N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-(1-methylpiperidin-4-yl)propanamide

• ChemBase ID: 496351
• Molecular Formular: C18H27ClN2O2
• Molecular Mass: 338.87218
• Monoisotopic Mass: 338.17610579
• SMILES: N1(CCC(CCC(=O)NCCOCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: CN1CCC(CC1)CCC(=O)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H27ClN2O2/c1-21-11-8-15(9-12-21)4-7-18(22)20-10-13-23-14-16-2-5-17(19)6-3-16/h2-3,5-6,15H,4,7-14H2,1H3,(H,20,22)
• InChIKey: DUAAYCCSRIUDQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-(1-methylpiperidin-4-yl)propanamide
• IUPAC Traditional name: N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-(1-methylpiperidin-4-yl)propanamide
• Synonyms: N-{2-[(4-chlorobenzyl)oxy]ethyl}-3-(1-methylpiperidin-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.192473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7751366
• LogD (pH = 7.4): 0.5535359
• Log P: 2.594726
• Molar Refractivity: 94.7259 cm^3
• Polarizability: 36.98269 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -3.93
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8