3-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

• ChemBase ID: 857869
• Molecular Formular: C22H24ClFN2O3
• Molecular Mass: 418.8889632
• Monoisotopic Mass: 418.14594854
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H24ClFN2O3/c23-17-11-21-20(28-14-29-21)10-16(17)13-26-9-3-4-15(12-26)7-8-22(27)25-19-6-2-1-5-18(19)24/h1-2,5-6,10-11,15H,3-4,7-9,12-14H2,(H,25,27)
• InChIKey: PWEFSZAOPHHTHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• IUPAC Traditional name: 3-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• Synonyms: 3-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}-N-(2-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4269845
• LogD (pH = 7.4): 4.097542
• Log P: 4.503159
• Molar Refractivity: 111.1471 cm^3
• Polarizability: 42.51453 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.3
• LOG S: -4.57
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6