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

• ChemBase ID: 418366
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C(=O)(NC1CCC1)c1cc(OC2CCN(Cc3ccncc3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1ccncc1)NC1CCC1
• InChI: InChI=1S/C22H27N3O2/c26-22(24-19-4-2-5-19)18-3-1-6-21(15-18)27-20-9-13-25(14-10-20)16-17-7-11-23-12-8-17/h1,3,6-8,11-12,15,19-20H,2,4-5,9-10,13-14,16H2,(H,24,26)
• InChIKey: HRUTTXYXLUSNRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12345401
• LogD (pH = 7.4): 1.6408448
• Log P: 2.333631
• Molar Refractivity: 106.2153 cm^3
• Polarizability: 41.012875 Å^3
• Polar Surface Area: 54.46 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: 1.74
• LOG S: -2.05
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6