2-(4-{[3-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 710918
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(nc2c(n1C)cccc2)C1CN(Cc2ccc(cc2)OCCO)CCC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-24-21-7-3-2-6-20(21)23-22(24)18-5-4-12-25(16-18)15-17-8-10-19(11-9-17)27-14-13-26/h2-3,6-11,18,26H,4-5,12-16H2,1H3
• InChIKey: GXQFOZBMBUQKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[3-(1-methyl-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenoxy)ethanol
• Synonyms: 2-(4-{[3-(1-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2896241
• LogD (pH = 7.4): 1.4306101
• Log P: 3.125478
• Molar Refractivity: 107.2463 cm^3
• Polarizability: 42.76978 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -3.47
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6