1-(2-methyl-1-benzofuran-5-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase ID: 570188
• Molecular Formular: C22H20N2O2
• Molecular Mass: 344.4064
• Monoisotopic Mass: 344.15247789
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)c1cc2cc(oc2cc1)C
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1ccc2c(c1)cc(o2)C)c1ccccc1
• InChI: InChI=1S/C22H20N2O2/c1-16-13-18-14-17(7-8-20(18)26-16)21(25)24-11-9-22(15-23,10-12-24)19-5-3-2-4-6-19/h2-8,13-14H,9-12H2,1H3
• InChIKey: JOUURYURHQXACY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1-benzofuran-5-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC Traditional name: 1-(2-methyl-1-benzofuran-5-carbonyl)-4-phenylpiperidine-4-carbonitrile
• Synonyms: 1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4508007
• LogD (pH = 7.4): 3.4508007
• Log P: 3.4508007
• Molar Refractivity: 100.8778 cm^3
• Polarizability: 39.066116 Å^3
• Polar Surface Area: 57.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.98
• LOG S: -4.52
• Polar Surface Area: 57.24 Å^2
• Rotatable Bonds: 2