2-{4-methyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,3-benzodiazol-2-yl}ethan-1-ol

• ChemBase ID: 462815
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: n1(c(nc2c1cccc2C)CCO)c1cc(CN2CCCC2)ccc1
• Canonical SMILES: OCCc1nc2c(n1c1cccc(c1)CN1CCCC1)cccc2C
• InChI: InChI=1S/C21H25N3O/c1-16-6-4-9-19-21(16)22-20(10-13-25)24(19)18-8-5-7-17(14-18)15-23-11-2-3-12-23/h4-9,14,25H,2-3,10-13,15H2,1H3
• InChIKey: OVPHRTSXVXPFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7261305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16109073
• LogD (pH = 7.4): 1.4550654
• Log P: 3.5445836
• Molar Refractivity: 111.9293 cm^3
• Polarizability: 40.992764 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.4
• LOG S: -3.54
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5