3-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}benzonitrile

• ChemBase ID: 386665
• Molecular Formular: C21H22N2O
• Molecular Mass: 318.41218
• Monoisotopic Mass: 318.17321333
• SMILES: N1(CC(C(=O)Cc2ccccc2)CCC1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C21H22N2O/c22-14-18-8-4-9-19(12-18)15-23-11-5-10-20(16-23)21(24)13-17-6-2-1-3-7-17/h1-4,6-9,12,20H,5,10-11,13,15-16H2
• InChIKey: UYYWEIQVCPMVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 3-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}benzonitrile
• Synonyms: 3-{[3-(phenylacetyl)-1-piperidinyl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.401738
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7679617
• LogD (pH = 7.4): 3.522282
• Log P: 4.163722
• Molar Refractivity: 96.8232 cm^3
• Polarizability: 37.384148 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -3.39
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 5