(5-{[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-2-ethoxyphenyl)methanol

• ChemBase ID: 418061
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2cc(c(cc2)OCC)CO)CCCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-2-27-21-11-10-16(13-17(21)15-26)14-25-12-6-5-9-20(25)22-23-18-7-3-4-8-19(18)24-22/h3-4,7-8,10-11,13,20,26H,2,5-6,9,12,14-15H2,1H3,(H,23,24)
• InChIKey: HSRQOXZZTVZOEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-2-ethoxyphenyl)methanol
• IUPAC Traditional name: (5-{[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-2-ethoxyphenyl)methanol
• Synonyms: (5-{[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl}-2-ethoxyphenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.400453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.937275
• LogD (pH = 7.4): 3.3318937
• Log P: 3.4926498
• Molar Refractivity: 107.3658 cm^3
• Polarizability: 42.926785 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.97
• LOG S: -3.39
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6