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

• ChemBase ID: 829565
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2cc3c(OCCO3)cc2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H25N3O3/c1-21-9-6-20-19(21)18(23)15-4-7-22(8-5-15)13-14-2-3-16-17(12-14)25-11-10-24-16/h2-3,6,9,12,15,18,23H,4-5,7-8,10-11,13H2,1H3
• InChIKey: HVSBPBAXTNTWGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol
• IUPAC Traditional name: [1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl](1-methylimidazol-2-yl)methanol
• Synonyms: [1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.328709
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3649706
• LogD (pH = 7.4): 0.6487497
• Log P: 1.3212373
• Molar Refractivity: 95.6368 cm^3
• Polarizability: 37.110912 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.19
• LOG S: -1.71
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 4