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

• ChemBase编号: 332717
• 分子式: C15H24ClN3O
• 平均质量: 297.82356
• 单一同位素质量: 297.16079008
• SMILES: N1(C2CCN(CC2)C)CCN(Cc2oc(cc2)Cl)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)Cc1ccc(o1)Cl
• InChI: InChI=1S/C15H24ClN3O/c1-17-6-4-13(5-7-17)19-10-8-18(9-11-19)12-14-2-3-15(16)20-14/h2-3,13H,4-12H2,1H3
• InChIKey: BLUOXJCYULTSSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.4257402
• LogD (pH = 7.4): -0.68092954
• Log P: 1.1678703
• 摩尔折射率: 83.2987 cm^3
• 极化性: 32.518772 Å^3
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -1.58
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 3