3-hydroxy-1-(2-methoxyethyl)-3-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 722273
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCN(c2nccnc2)CC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C17H27N5O3/c1-25-12-11-22-6-2-3-17(24,16(22)23)14-20-7-9-21(10-8-20)15-13-18-4-5-19-15/h4-5,13,24H,2-3,6-12,14H2,1H3
• InChIKey: IDNTWMUZJSCKSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.44202
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.010562
• LogD (pH = 7.4): -1.3077295
• Log P: -0.8374511
• 摩尔折射率: 94.8234 cm^3
• 极化性: 36.24919 Å^3
• 极化表面积: 82.03 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: 1
• Log P: -0.39
• LOG S: -2.73
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6