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

• ChemBase编号: 428767
• 分子式: C16H26N6O4
• 平均质量: 366.41544
• 单一同位素质量: 366.20155334
• SMILES: c1(C(=O)N2CCN(CC3(C(=O)N(CCC3)CCOC)O)CC2)nc[nH]n1
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C16H26N6O4/c1-26-10-9-22-4-2-3-16(25,15(22)24)11-20-5-7-21(8-6-20)14(23)13-17-12-18-19-13/h12,25H,2-11H2,1H3,(H,17,18,19)
• InChIKey: PWAWKGXIAOFPTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-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: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.246415
• LogD (pH = 7.4): -1.9548326
• Log P: -1.9934323
• 摩尔折射率: 95.7893 cm^3
• 极化性: 35.77719 Å^3
• 极化表面积: 114.89 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: 7
• 质子供体: 2
• Log P: -2.37
• LOG S: -1.16
• 极化表面积: 114.89 Å^2
• 可自由旋转的化学键: 6