2-(2-chlorophenoxy)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase ID: 421485
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: N1(CC(NC(=O)COc2c(Cl)cccc2)CCC1)CCc1ccccc1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)COc1ccccc1Cl
• InChI: InChI=1S/C21H25ClN2O2/c22-19-10-4-5-11-20(19)26-16-21(25)23-18-9-6-13-24(15-18)14-12-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,23,25)
• InChIKey: QJECDAQXLQNXHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenoxy)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(2-chlorophenoxy)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• Synonyms: 2-(2-chlorophenoxy)-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.53682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0565646
• LogD (pH = 7.4): 2.8254838
• Log P: 3.8116794
• Molar Refractivity: 104.7274 cm^3
• Polarizability: 40.984306 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.6
• LOG S: -4.13
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7