2-(1,4-dimethylpiperazin-2-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 376505
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C(=O)(CC1N(CCN(C1)C)C)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: CN1CCN(CC1CC(=O)N1CCC(CC1)Oc1ncccn1)C
• InChI: InChI=1S/C17H27N5O2/c1-20-10-11-21(2)14(13-20)12-16(23)22-8-4-15(5-9-22)24-17-18-6-3-7-19-17/h3,6-7,14-15H,4-5,8-13H2,1-2H3
• InChIKey: JRLJCNYTTLQHME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dimethylpiperazin-2-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,4-dimethylpiperazin-2-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethanone
• 别名: 2-({1-[(1,4-dimethylpiperazin-2-yl)acetyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0408342
• LogD (pH = 7.4): -1.2936932
• Log P: -0.14005145
• 摩尔折射率: 92.7025 cm^3
• 极化性: 35.978065 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.59
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4