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

• ChemBase ID: 730160
• Molecular Formular: C20H23F2N3O2
• Molecular Mass: 375.4123264
• Monoisotopic Mass: 375.17583343
• SMILES: C(=O)(NCC(F)F)c1cc(OC2CCN(Cc3ccncc3)CC2)ccc1
• Canonical SMILES: FC(CNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1ccncc1)F
• InChI: InChI=1S/C20H23F2N3O2/c21-19(22)13-24-20(26)16-2-1-3-18(12-16)27-17-6-10-25(11-7-17)14-15-4-8-23-9-5-15/h1-5,8-9,12,17,19H,6-7,10-11,13-14H2,(H,24,26)
• InChIKey: BTWTYSFWCMUWJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.523049
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.56719434
• LogD (pH = 7.4): 1.1970974
• Log P: 1.8898335
• Molar Refractivity: 98.9635 cm^3
• Polarizability: 37.49556 Å^3
• Polar Surface Area: 54.46 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: 1.35
• LOG S: -1.79
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7