(5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 423494
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: n1c([nH]c2c1cc(c1cc(C(N3CCCC3)C)ccc1)cc2)CO
• Canonical SMILES: OCc1nc2c([nH]1)ccc(c2)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C20H23N3O/c1-14(23-9-2-3-10-23)15-5-4-6-16(11-15)17-7-8-18-19(12-17)22-20(13-24)21-18/h4-8,11-12,14,24H,2-3,9-10,13H2,1H3,(H,21,22)
• InChIKey: JWHTTXQLFXOYGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-1,3-benzodiazol-2-yl)methanol
• Synonyms: {5-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1H-benzimidazol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.18448
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.50606525
• LogD (pH = 7.4): 0.64435875
• Log P: 2.7541933
• Molar Refractivity: 96.7501 cm^3
• Polarizability: 40.016846 Å^3
• Polar Surface Area: 52.15 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: 3.19
• LOG S: -3.26
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4