1-[(5-chlorofuran-2-yl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 376820
• 分子式: C14H19ClN4O
• 平均质量: 294.77986
• 单一同位素质量: 294.12473893
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2oc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(o1)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C14H19ClN4O/c1-17-5-4-16-14(17)11-19-8-6-18(7-9-19)10-12-2-3-13(15)20-12/h2-5H,6-11H2,1H3
• InChIKey: INUCQEPDMBAGBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chlorofuran-2-yl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(5-chlorofuran-2-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-[(5-chloro-2-furyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5720669
• LogD (pH = 7.4): 0.962137
• Log P: 1.0439098
• 摩尔折射率: 79.6387 cm^3
• 极化性: 30.697044 Å^3
• 极化表面积: 37.44 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: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.16
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 4