1-[(4,5-dimethylfuran-2-yl)methyl]-4-(2-phenoxyethyl)piperazine

• ChemBase编号: 450003
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(oc(c(c1)C)C)CN1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: Cc1oc(cc1C)CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C19H26N2O2/c1-16-14-19(23-17(16)2)15-21-10-8-20(9-11-21)12-13-22-18-6-4-3-5-7-18/h3-7,14H,8-13,15H2,1-2H3
• InChIKey: ITIVANZIIHPXJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,5-dimethylfuran-2-yl)methyl]-4-(2-phenoxyethyl)piperazine
• IUPAC传统名: 1-[(4,5-dimethylfuran-2-yl)methyl]-4-(2-phenoxyethyl)piperazine
• 别名: 1-[(4,5-dimethyl-2-furyl)methyl]-4-(2-phenoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8902526
• LogD (pH = 7.4): 2.6239831
• Log P: 3.1790411
• 摩尔折射率: 93.7848 cm^3
• 极化性: 36.21168 Å^3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.89
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 6