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

• ChemBase ID: 536689
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCC(n2nnc(c2)CCO)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C19H26N6O/c1-2-24-18-6-4-3-5-17(18)20-19(24)14-23-10-7-16(8-11-23)25-13-15(9-12-26)21-22-25/h3-6,13,16,26H,2,7-12,14H2,1H3
• InChIKey: OAWFXURFGHEOAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{1-[(1-ethyl-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-ethyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• Synonyms: 2-(1-{1-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-4-piperidinyl}-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): -0.652808
• LogD (pH = 7.4): 0.9494811
• Log P: 1.2625527
• Molar Refractivity: 112.258 cm^3
• Polarizability: 39.76109 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: 0.24
• LOG S: -2.3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 6