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

• ChemBase编号: 429336
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCC(Oc2ncccn2)CC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C18H28N4O4/c1-25-13-12-22-9-2-6-18(24,16(22)23)14-21-10-4-15(5-11-21)26-17-19-7-3-8-20-17/h3,7-8,15,24H,2,4-6,9-14H2,1H3
• InChIKey: ACTRUCIFWBZOTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443165
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2947466
• LogD (pH = 7.4): -1.5678883
• Log P: -0.32731667
• 摩尔折射率: 96.8696 cm^3
• 极化性: 37.64692 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.27
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 7