4-cyano-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-4-phenylpiperidine-1-carboxamide

• ChemBase ID: 865488
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)Nc1ccc2c(c1)CC(O2)C)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-16-13-17-14-19(7-8-20(17)27-16)24-21(26)25-11-9-22(15-23,10-12-25)18-5-3-2-4-6-18/h2-8,14,16H,9-13H2,1H3,(H,24,26)
• InChIKey: QVYJWMVGMJUWQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-4-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-cyano-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-4-phenylpiperidine-1-carboxamide
• Synonyms: 4-cyano-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-4-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.005564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4444327
• LogD (pH = 7.4): 3.4444327
• Log P: 3.4444327
• Molar Refractivity: 105.5399 cm^3
• Polarizability: 39.64621 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.88
• LOG S: -4.56
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 2