1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(2H-1,3-benzodioxol-5-yl)ethan-1-one

• ChemBase ID: 709879
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)Cc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N3O3/c25-20(11-14-7-8-18-19(10-14)27-13-26-18)24-9-3-4-15(12-24)21-22-16-5-1-2-6-17(16)23-21/h1-2,5-8,10,15H,3-4,9,11-13H2,(H,22,23)
• InChIKey: GTXNMGDSDAKYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(2H-1,3-benzodioxol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(2H-1,3-benzodioxol-5-yl)ethanone
• Synonyms: 2-[1-(1,3-benzodioxol-5-ylacetyl)-3-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7275305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.51099
• LogD (pH = 7.4): 2.7063227
• Log P: 2.7095697
• Molar Refractivity: 99.7415 cm^3
• Polarizability: 40.066994 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -4.53
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3