N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-(piperidin-3-yl)benzamide

• ChemBase ID: 474119
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)COCCNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C21H25ClN2O2/c22-20-8-6-16(7-9-20)15-26-12-11-24-21(25)18-4-1-3-17(13-18)19-5-2-10-23-14-19/h1,3-4,6-9,13,19,23H,2,5,10-12,14-15H2,(H,24,25)
• InChIKey: DQUWTPNNUUQDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-(piperidin-3-yl)benzamide
• Synonyms: N-{2-[(4-chlorobenzyl)oxy]ethyl}-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.982631
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.29597503
• LogD (pH = 7.4): 1.0381988
• Log P: 3.512123
• Molar Refractivity: 105.838 cm^3
• Polarizability: 40.752026 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.93
• LOG S: -5.28
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7