3-phenyl-1-{1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}propan-1-one

• ChemBase ID: 657920
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: N1(C(=O)Cc2cnccc2)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C21H24N2O2/c24-20(11-10-17-6-2-1-3-7-17)19-9-5-13-23(16-19)21(25)14-18-8-4-12-22-15-18/h1-4,6-8,12,15,19H,5,9-11,13-14,16H2
• InChIKey: CPTGBYMBZLFIKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-{1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}propan-1-one
• IUPAC Traditional name: 3-phenyl-1-{1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}propan-1-one
• Synonyms: 3-phenyl-1-[1-(3-pyridinylacetyl)-3-piperidinyl]-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.65668
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7902493
• LogD (pH = 7.4): 2.8701365
• Log P: 2.8712833
• Molar Refractivity: 97.9262 cm^3
• Polarizability: 37.991566 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.94
• LOG S: -2.01
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 6