4-{2-[1-(1H-1,3-benzodiazole-5-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase ID: 823635
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)c1cc2nc[nH]c2cc1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C21H23N3O2/c25-18-9-5-15(6-10-18)4-8-17-3-1-2-12-24(17)21(26)16-7-11-19-20(13-16)23-14-22-19/h5-7,9-11,13-14,17,25H,1-4,8,12H2,(H,22,23)
• InChIKey: YLTKMLBQIJDUJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(1H-1,3-benzodiazole-5-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC Traditional name: 4-{2-[1-(1H-1,3-benzodiazole-5-carbonyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 4-{2-[1-(1H-benzimidazol-5-ylcarbonyl)piperidin-2-yl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.503132
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.527203
• LogD (pH = 7.4): 3.617008
• Log P: 3.6217673
• Molar Refractivity: 101.602 cm^3
• Polarizability: 39.84855 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.35
• LOG S: -4.03
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4