2-[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: 833594
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CCC(n2nnc(c2)CCO)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)Cc1nc2c(n1CC(C)C)cccc2
• InChI: InChI=1S/C21H30N6O/c1-16(2)13-26-20-6-4-3-5-19(20)22-21(26)15-25-10-7-18(8-11-25)27-14-17(9-12-28)23-24-27/h3-6,14,16,18,28H,7-13,15H2,1-2H3
• InChIKey: VUSLGEQVIAERMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[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: 2-[1-(1-{[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]ethanol
• Synonyms: 2-(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: 15.52424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.30691236
• LogD (pH = 7.4): 1.8738866
• Log P: 2.150048
• Molar Refractivity: 121.2536 cm^3
• Polarizability: 43.44732 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -1.98
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 7