4-(piperidin-1-ylmethyl)-N-[1-(pyridin-3-yl)propan-2-yl]benzamide

• ChemBase ID: 316750
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: C(=O)(NC(Cc1cnccc1)C)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)CN1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C21H27N3O/c1-17(14-19-6-5-11-22-15-19)23-21(25)20-9-7-18(8-10-20)16-24-12-3-2-4-13-24/h5-11,15,17H,2-4,12-14,16H2,1H3,(H,23,25)
• InChIKey: IRGLEDNMQUCOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.026255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21330723
• LogD (pH = 7.4): 1.4927121
• Log P: 3.051362
• Molar Refractivity: 102.3473 cm^3
• Polarizability: 39.237034 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: 2.27
• LOG S: -2.3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6