2-(1H-1,3-benzodiazol-1-yl)-1-{4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 480379
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: n1nc(cn1C1CCN(C(=O)Cn2cnc3c2cccc3)CC1)C(O)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(O)C)Cn1cnc2c1cccc2
• InChI: InChI=1S/C18H22N6O2/c1-13(25)16-10-24(21-20-16)14-6-8-22(9-7-14)18(26)11-23-12-19-15-4-2-3-5-17(15)23/h2-5,10,12-14,25H,6-9,11H2,1H3
• InChIKey: SDZVMIZIHSECPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-1-{4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-1-{4-[4-(1-hydroxyethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}ethanone
• Synonyms: 1-{1-[1-(1H-benzimidazol-1-ylacetyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.81668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0659408
• LogD (pH = 7.4): 0.33591226
• Log P: 0.34132594
• Molar Refractivity: 107.1344 cm^3
• Polarizability: 37.841213 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.74
• LOG S: -2.46
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4