N-(2-ethyl-2H-1,2,3-triazol-4-yl)-3-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide

• ChemBase ID: 711099
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1c(NC(=O)c2cc(CN3C(CCO)CCCC3)ccc2)cnn1CC
• Canonical SMILES: OCCC1CCCCN1Cc1cccc(c1)C(=O)Nc1cnn(n1)CC
• InChI: InChI=1S/C19H27N5O2/c1-2-24-20-13-18(22-24)21-19(26)16-7-5-6-15(12-16)14-23-10-4-3-8-17(23)9-11-25/h5-7,12-13,17,25H,2-4,8-11,14H2,1H3,(H,21,22,26)
• InChIKey: GOSZGAUIGXOERD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-3-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(2-ethyl-1,2,3-triazol-4-yl)-3-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide
• Synonyms: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-3-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618132
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.82344276
• LogD (pH = 7.4): 0.9386541
• Log P: 1.9899437
• Molar Refractivity: 115.9982 cm^3
• Polarizability: 38.612724 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.04
• LOG S: -3.54
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7