4-(piperidin-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide

• ChemBase ID: 663779
• Molecular Formular: C20H22F3N3O
• Molecular Mass: 377.4033896
• Monoisotopic Mass: 377.171497
• SMILES: N(C(=O)c1ccc(CN2CCCCC2)cc1)C(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C20H22F3N3O/c21-20(22,23)18(17-5-4-10-24-13-17)25-19(27)16-8-6-15(7-9-16)14-26-11-2-1-3-12-26/h4-10,13,18H,1-3,11-12,14H2,(H,25,27)
• InChIKey: NBLIRUWQCWVYHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• IUPAC Traditional name: 4-(piperidin-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• Synonyms: 4-(1-piperidinylmethyl)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.803633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12691715
• LogD (pH = 7.4): 1.8047954
• Log P: 3.360989
• Molar Refractivity: 98.2938 cm^3
• Polarizability: 36.555336 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -3.44
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6