2-[2-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol

• ChemBase ID: 425834
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(nc2c(n1CCO)cccc2)N1CCC(Cc2n(c(nn2)CO)C)CC1
• Canonical SMILES: OCCn1c(nc2c1cccc2)N1CCC(CC1)Cc1nnc(n1C)CO
• InChI: InChI=1S/C19H26N6O2/c1-23-17(21-22-18(23)13-27)12-14-6-8-24(9-7-14)19-20-15-4-2-3-5-16(15)25(19)10-11-26/h2-5,14,26-27H,6-13H2,1H3
• InChIKey: BYINRGNOFIIZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[2-(4-{[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1,3-benzodiazol-1-yl]ethanol
• Synonyms: 2-[2-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1H-benzimidazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.829269
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.07585967
• LogD (pH = 7.4): 0.60261
• Log P: 0.61731136
• Molar Refractivity: 105.082 cm^3
• Polarizability: 39.992855 Å^3
• Polar Surface Area: 92.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.04
• LOG S: -3.17
• Polar Surface Area: 92.23 Å^2
• Rotatable Bonds: 6