2-{[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-6-methoxyphenol

• ChemBase ID: 818312
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2c(c(OC)ccc2)O)CCC1
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N3O2/c1-25-18-10-4-6-14(19(18)24)12-23-11-5-7-15(13-23)20-21-16-8-2-3-9-17(16)22-20/h2-4,6,8-10,15,24H,5,7,11-13H2,1H3,(H,21,22)
• InChIKey: QNCUWVZOFIKXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-6-methoxyphenol
• IUPAC Traditional name: 2-{[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-6-methoxyphenol
• Synonyms: 2-{[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl}-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.439207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2835945
• LogD (pH = 7.4): 1.3076555
• Log P: 2.2543662
• Molar Refractivity: 98.0382 cm^3
• Polarizability: 39.14746 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.05
• LOG S: -3.26
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4