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

• ChemBase编号: 857016
• 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(c2ncccn2)CC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H27N5O3/c1-25-13-12-21-7-2-4-17(24,15(21)23)14-20-8-10-22(11-9-20)16-18-5-3-6-19-16/h3,5-6,24H,2,4,7-14H2,1H3
• InChIKey: UTHLRQWIVCWNIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442013
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3905926
• LogD (pH = 7.4): -0.69503736
• Log P: -0.2412881
• 摩尔折射率: 95.434 cm^3
• 极化性: 36.25238 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: 0.27
• LOG S: -3.29
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6