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

• ChemBase ID: 587431
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2cc(OCCO)ccc2)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H27N3O2/c1-16-4-2-7-20-21(16)24-22(23-20)18-8-10-25(11-9-18)15-17-5-3-6-19(14-17)27-13-12-26/h2-7,14,18,26H,8-13,15H2,1H3,(H,23,24)
• InChIKey: BJDFJXQJNBMQHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.864103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44980067
• LogD (pH = 7.4): 1.76439
• Log P: 3.2593157
• Molar Refractivity: 107.5448 cm^3
• Polarizability: 42.77303 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