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

• ChemBase ID: 511508
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(ncn(n1)CC)NC(=O)c1ccc(CN2CCN(CC2)CCO)cc1
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ncn(n1)CC
• InChI: InChI=1S/C18H26N6O2/c1-2-24-14-19-18(21-24)20-17(26)16-5-3-15(4-6-16)13-23-9-7-22(8-10-23)11-12-25/h3-6,14,25H,2,7-13H2,1H3,(H,20,21,26)
• InChIKey: HEKWRWOWOCZGNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.92805
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5778321
• LogD (pH = 7.4): 0.19157939
• Log P: 0.94047934
• Molar Refractivity: 115.2487 cm^3
• Polarizability: 38.311802 Å^3
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.28
• LOG S: -2.91
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 7