N-(pyridin-3-yl)-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}benzamide

• ChemBase ID: 330537
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: N1(C(c2cnccc2)CCCC1)Cc1cc(C(=O)Nc2cnccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCCCC1c1cccnc1)Nc1cccnc1
• InChI: InChI=1S/C23H24N4O/c28-23(26-21-9-5-12-25-16-21)19-7-3-6-18(14-19)17-27-13-2-1-10-22(27)20-8-4-11-24-15-20/h3-9,11-12,14-16,22H,1-2,10,13,17H2,(H,26,28)
• InChIKey: BHNZZGJVXDRWBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-yl)-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(pyridin-3-yl)-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}benzamide
• Synonyms: N-pyridin-3-yl-3-[(2-pyridin-3-ylpiperidin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.629885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9829838
• LogD (pH = 7.4): 2.7197354
• Log P: 3.2057889
• Molar Refractivity: 112.2452 cm^3
• Polarizability: 42.588474 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.27
• LOG S: -3.41
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5