1-(4-{2-[(5-chloropyrimidin-2-yl)oxy]hex-5-en-1-yl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 547655
• 分子式: C16H23ClN4O2
• 平均质量: 338.83242
• 单一同位素质量: 338.15095368
• SMILES: N1(C(=O)C)CCN(CC(Oc2ncc(cn2)Cl)CCC=C)CC1
• Canonical SMILES: C=CCCC(Oc1ncc(cn1)Cl)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C16H23ClN4O2/c1-3-4-5-15(23-16-18-10-14(17)11-19-16)12-20-6-8-21(9-7-20)13(2)22/h3,10-11,15H,1,4-9,12H2,2H3
• InChIKey: IBMLUOTUQHOJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(5-chloropyrimidin-2-yl)oxy]hex-5-en-1-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-[(5-chloropyrimidin-2-yl)oxy]hex-5-en-1-yl}piperazin-1-yl)ethanone
• 别名: 2-({1-[(4-acetylpiperazin-1-yl)methyl]pent-4-en-1-yl}oxy)-5-chloropyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4463064
• LogD (pH = 7.4): 1.6886446
• Log P: 1.7918001
• 摩尔折射率: 90.4656 cm^3
• 极化性: 35.010574 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.69
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7