4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,2-dimethylpiperazine

• ChemBase编号: 638622
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CC(N(CC1)C)C
• Canonical SMILES: CN1CCN(CC1C)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C17H24N2O/c1-12-5-6-16-15(9-12)14(3)17(20-16)11-19-8-7-18(4)13(2)10-19/h5-6,9,13H,7-8,10-11H2,1-4H3
• InChIKey: CLGCXEHNQYUHQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,2-dimethylpiperazine
• IUPAC传统名: 4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,2-dimethylpiperazine
• 别名: 4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,2-dimethylpiperazine

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.28225496
• LogD (pH = 7.4): 1.9982995
• Log P: 3.2843044
• 摩尔折射率: 83.8706 cm^3
• 极化性: 33.507256 Å^3
• 极化表面积: 19.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.56
• 极化表面积: 19.62 Å^2