3-(4-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}phenyl)prop-2-yn-1-ol

• ChemBase ID: 457010
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)Cc1ccc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H19N3O/c24-11-3-4-15-7-9-16(10-8-15)12-23-13-17(14-23)20-21-18-5-1-2-6-19(18)22-20/h1-2,5-10,17,24H,11-14H2,(H,21,22)
• InChIKey: OBGZPOKYDMPNBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}phenyl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(4-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}phenyl)prop-2-yn-1-ol
• Synonyms: 3-(4-{[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl}phenyl)prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1485615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16465642
• LogD (pH = 7.4): 2.0350018
• Log P: 2.7228396
• Molar Refractivity: 92.6859 cm^3
• Polarizability: 37.401806 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.94
• LOG S: -3.02
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5