2-(1H-1,3-benzodiazol-1-yl)-1-[3-(2-phenylacetyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 825304
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: n1(cnc2c1cccc2)CC(=O)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)Cc1ccccc1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c26-21(13-17-7-2-1-3-8-17)18-9-6-12-24(14-18)22(27)15-25-16-23-19-10-4-5-11-20(19)25/h1-5,7-8,10-11,16,18H,6,9,12-15H2
• InChIKey: CQHOFZKDNDUTEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-1-[3-(2-phenylacetyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-1-[3-(2-phenylacetyl)piperidin-1-yl]ethanone
• Synonyms: 1-[1-(1H-benzimidazol-1-ylacetyl)-3-piperidinyl]-2-phenylethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.39594
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.719172
• LogD (pH = 7.4): 2.989143
• Log P: 2.9945564
• Molar Refractivity: 104.0663 cm^3
• Polarizability: 41.377865 Å^3
• Polar Surface Area: 55.2 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: 2.91
• LOG S: -4.32
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5