N-[2-(2-chlorophenyl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase ID: 498731
• Molecular Formular: C22H27ClN2O3
• Molecular Mass: 402.91438
• Monoisotopic Mass: 402.17102041
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C)cc1)OC)NCCc1c(Cl)cccc1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C22H27ClN2O3/c1-25-13-10-18(11-14-25)28-20-8-7-17(15-21(20)27-2)22(26)24-12-9-16-5-3-4-6-19(16)23/h3-8,15,18H,9-14H2,1-2H3,(H,24,26)
• InChIKey: SMAVIZXNLZASSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenyl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: N-[2-(2-chlorophenyl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• Synonyms: N-[2-(2-chlorophenyl)ethyl]-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.700503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54585665
• LogD (pH = 7.4): 2.3053765
• Log P: 3.3762047
• Molar Refractivity: 112.583 cm^3
• Polarizability: 43.345028 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -4.87
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6