(5-{4-[1-(piperidin-1-yl)ethyl]phenyl}-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 651021
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: n1c([nH]c2c1cc(c1ccc(C(N3CCCCC3)C)cc1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)c1ccc(cc1)C(N1CCCCC1)C
• InChI: InChI=1S/C21H25N3O/c1-15(24-11-3-2-4-12-24)16-5-7-17(8-6-16)18-9-10-19-20(13-18)23-21(14-25)22-19/h5-10,13,15,25H,2-4,11-12,14H2,1H3,(H,22,23)
• InChIKey: PJMCPWPVWUPBTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{4-[1-(piperidin-1-yl)ethyl]phenyl}-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (5-{4-[1-(piperidin-1-yl)ethyl]phenyl}-1H-1,3-benzodiazol-2-yl)methanol
• Synonyms: {5-[4-(1-piperidin-1-ylethyl)phenyl]-1H-benzimidazol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.188817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.070235476
• LogD (pH = 7.4): 1.0753026
• Log P: 3.1935995
• Molar Refractivity: 101.3511 cm^3
• Polarizability: 41.86356 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: 3.75
• LOG S: -3.84
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4