3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N-(2-fluorophenyl)propanamide

• ChemBase ID: 671476
• Molecular Formular: C23H27FN2O3
• Molecular Mass: 398.4704832
• Monoisotopic Mass: 398.20057095
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H27FN2O3/c24-19-5-1-2-6-20(19)25-23(27)10-8-17-4-3-11-26(15-17)16-18-7-9-21-22(14-18)29-13-12-28-21/h1-2,5-7,9,14,17H,3-4,8,10-13,15-16H2,(H,25,27)
• InChIKey: FCFCGVADLOLTDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N-(2-fluorophenyl)propanamide
• IUPAC Traditional name: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N-(2-fluorophenyl)propanamide
• Synonyms: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]-N-(2-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.998104
• LogD (pH = 7.4): 2.7631915
• Log P: 3.7890134
• Molar Refractivity: 111.5328 cm^3
• Polarizability: 42.45514 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: 3.88
• LOG S: -4.76
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6