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

• ChemBase编号: 430591
• 分子式: C21H28N6O3
• 平均质量: 412.48542
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-phenylethyl)-3-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-phenylethyl)-3-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(2-phenylethyl)-3-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 8.250064
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.127209
• LogD (pH = 7.4): 0.16437376
• Log P: 0.12577416
• 摩尔折射率: 114.1134 cm^3
• 极化性: 42.73329 Å^3
• 极化表面积: 105.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.19
• LOG S: -3.35
• 极化表面积: 105.66 Å^2
• 可自由旋转的化学键: 6