N-(2,2-difluoroethyl)-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 467706
• Molecular Formular: C18H26F2N2O3
• Molecular Mass: 356.4074464
• Monoisotopic Mass: 356.19114914
• SMILES: N1(CCC(Oc2cc(C(=O)NCC(F)F)ccc2OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCC(F)F
• InChI: InChI=1S/C18H26F2N2O3/c1-12(2)22-8-6-14(7-9-22)25-16-10-13(4-5-15(16)24-3)18(23)21-11-17(19)20/h4-5,10,12,14,17H,6-9,11H2,1-3H3,(H,21,23)
• InChIKey: IBZONWNRZKQULD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoroethyl)-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(2,2-difluoroethyl)-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzamide
• Synonyms: N-(2,2-difluoroethyl)-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.631757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.177079
• LogD (pH = 7.4): 0.4382959
• Log P: 1.9987445
• Molar Refractivity: 92.1384 cm^3
• Polarizability: 35.04986 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -3.81
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7