3-hydroxy-1-(2-phenylethyl)-3-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}piperidin-2-one

• ChemBase ID: 430591
• Molecular Formular: C21H28N6O3
• Molecular Mass: 412.48542
• Monoisotopic Mass: 412.22228879
• SMILES: c1(C(=O)N2CCN(CC3(C(=O)N(CCc4ccccc4)CCC3)O)CC2)nc[nH]n1
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(CC1)C(=O)c1n[nH]cn1)CCc1ccccc1
• InChI: InChI=1S/C21H28N6O3/c28-19(18-22-16-23-24-18)26-13-11-25(12-14-26)15-21(30)8-4-9-27(20(21)29)10-7-17-5-2-1-3-6-17/h1-3,5-6,16,30H,4,7-15H2,(H,22,23,24)
• InChIKey: DRCDOOGKHOUUIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-(2-phenylethyl)-3-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-(2-phenylethyl)-3-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}piperidin-2-one
• Synonyms: 3-hydroxy-1-(2-phenylethyl)-3-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.250064
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.127209
• LogD (pH = 7.4): 0.16437376
• Log P: 0.12577416
• Molar Refractivity: 114.1134 cm^3
• Polarizability: 42.73329 Å^3
• Polar Surface Area: 105.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.19
• LOG S: -3.35
• Polar Surface Area: 105.66 Å^2
• Rotatable Bonds: 6