3-(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperidin-3-yl)-N-cyclopropylpropanamide

• ChemBase ID: 388604
• Molecular Formular: C22H27ClN2O2
• Molecular Mass: 386.91498
• Monoisotopic Mass: 386.17610579
• SMILES: c1(oc(cc1)CN1CC(CCC(=O)NC2CC2)CCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C22H27ClN2O2/c23-20-6-2-1-5-19(20)21-11-10-18(27-21)15-25-13-3-4-16(14-25)7-12-22(26)24-17-8-9-17/h1-2,5-6,10-11,16-17H,3-4,7-9,12-15H2,(H,24,26)
• InChIKey: SIMXOCUIXKFXJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperidin-3-yl)-N-cyclopropylpropanamide
• IUPAC Traditional name: 3-(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperidin-3-yl)-N-cyclopropylpropanamide
• Synonyms: 3-(1-{[5-(2-chlorophenyl)-2-furyl]methyl}-3-piperidinyl)-N-cyclopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.535855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71181977
• LogD (pH = 7.4): 2.379438
• Log P: 3.8126929
• Molar Refractivity: 108.2212 cm^3
• Polarizability: 43.39662 Å^3
• Polar Surface Area: 45.48 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: 4.01
• LOG S: -5.0
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7