1-[1-(1-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase ID: 359372
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CCC(n2nnc(c2)C(O)C)CC1
• Canonical SMILES: CC(Cn1c(CN2CCC(CC2)n2nnc(c2)C(O)C)nc2c1cccc2)C
• InChI: InChI=1S/C21H30N6O/c1-15(2)12-26-20-7-5-4-6-18(20)22-21(26)14-25-10-8-17(9-11-25)27-13-19(16(3)28)23-24-27/h4-7,13,15-17,28H,8-12,14H2,1-3H3
• InChIKey: FQSDDFHRJOSVQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC Traditional name: 1-[1-(1-{[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]ethanol
• Synonyms: 1-(1-{1-[(1-isobutyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816681
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69207287
• LogD (pH = 7.4): 2.2308059
• Log P: 2.4817996
• Molar Refractivity: 121.0481 cm^3
• Polarizability: 43.521187 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -2.25
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 6