2-[4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]ethan-1-ol

• ChemBase编号: 315403
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C17H22N2O3/c1-12-3-4-15-14(11-12)13(2)16(22-15)17(21)19-7-5-18(6-8-19)9-10-20/h3-4,11,20H,5-10H2,1-2H3
• InChIKey: DCLQMJMGZHPDRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]ethanol
• 别名: 2-{4-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-1-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6132406
• LogD (pH = 7.4): 1.495773
• Log P: 1.5342231
• 摩尔折射率: 86.0732 cm^3
• 极化性: 33.537777 Å^3
• 极化表面积: 56.92 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: 1
• Log P: 2.24
• LOG S: -2.47
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3