N-[(3,4-difluorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 359364
• Molecular Formular: C24H26F2N2O4
• Molecular Mass: 444.4710464
• Monoisotopic Mass: 444.18606376
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H26F2N2O4/c25-19-6-3-17(12-20(19)26)14-27-23(29)8-4-16-2-1-9-28(15-16)24(30)18-5-7-21-22(13-18)32-11-10-31-21/h3,5-7,12-13,16H,1-2,4,8-11,14-15H2,(H,27,29)
• InChIKey: WAPNFBZPRCYLGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.005162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9952154
• LogD (pH = 7.4): 2.9952157
• Log P: 2.9952157
• Molar Refractivity: 115.1325 cm^3
• Polarizability: 43.53375 Å^3
• Polar Surface Area: 67.87 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: 2.96
• LOG S: -5.72
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6