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

• ChemBase ID: 396603
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: n1c([nH]c2c1cccc2)CC1CN(Cc2cc(OCCO)ccc2)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H27N3O2/c26-11-12-27-19-7-3-5-17(13-19)15-25-10-4-6-18(16-25)14-22-23-20-8-1-2-9-21(20)24-22/h1-3,5,7-9,13,18,26H,4,6,10-12,14-16H2,(H,23,24)
• InChIKey: DRSDPTOVCLUDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.516521
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.76212794
• LogD (pH = 7.4): 1.2040335
• Log P: 3.0124495
• Molar Refractivity: 107.0017 cm^3
• Polarizability: 42.853157 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.75
• LOG S: -3.21
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 7