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

• ChemBase ID: 689453
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2c(OCCO)cccc2)CC1
• Canonical SMILES: OCCOc1ccccc1CN1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H27N3O2/c1-16-5-4-7-19-21(16)24-22(23-19)17-9-11-25(12-10-17)15-18-6-2-3-8-20(18)27-14-13-26/h2-8,17,26H,9-15H2,1H3,(H,23,24)
• InChIKey: AMJDSMLTTCMCII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.864087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32552573
• LogD (pH = 7.4): 1.9523417
• Log P: 3.2593157
• Molar Refractivity: 107.5448 cm^3
• Polarizability: 42.773247 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: 2.95
• LOG S: -3.38
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6