2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 368477
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: C1COc2c(O1)cc(cc2)CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N3O2/c1-2-6-18-17(5-1)22-21(23-18)16-4-3-9-24(14-16)13-15-7-8-19-20(12-15)26-11-10-25-19/h1-2,5-8,12,16H,3-4,9-11,13-14H2,(H,22,23)
• InChIKey: HZBYNJYASGVENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-1H-1,3-benzodiazole
• Synonyms: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.281989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.017851003
• LogD (pH = 7.4): 1.9380674
• Log P: 3.2627077
• Molar Refractivity: 100.5515 cm^3
• Polarizability: 40.329437 Å^3
• Polar Surface Area: 50.38 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: 3.3
• LOG S: -3.56
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3