3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-(2-chlorophenyl)propanamide

• ChemBase ID: 840748
• Molecular Formular: C23H25ClN2O2
• Molecular Mass: 396.9098
• Monoisotopic Mass: 396.16045573
• SMILES: c1(oc2c(c1)cccc2)CN1CCC(CCC(=O)Nc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1Cl)CCC1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C23H25ClN2O2/c24-20-6-2-3-7-21(20)25-23(27)10-9-17-11-13-26(14-12-17)16-19-15-18-5-1-4-8-22(18)28-19/h1-8,15,17H,9-14,16H2,(H,25,27)
• InChIKey: OQPDCZPARKBACC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-(2-chlorophenyl)propanamide
• IUPAC Traditional name: 3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-(2-chlorophenyl)propanamide
• Synonyms: 3-[1-(1-benzofuran-2-ylmethyl)-4-piperidinyl]-N-(2-chlorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.735824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4673388
• LogD (pH = 7.4): 2.9822567
• Log P: 4.7383943
• Molar Refractivity: 113.9594 cm^3
• Polarizability: 44.748928 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.84
• LOG S: -5.46
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6