1-(2-methoxyethyl)-4-{[4-(5-methylfuran-2-yl)phenyl]methyl}piperazine

• ChemBase编号: 724904
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(oc(cc1)C)c1ccc(CN2CCN(CC2)CCOC)cc1
• Canonical SMILES: COCCN1CCN(CC1)Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C19H26N2O2/c1-16-3-8-19(23-16)18-6-4-17(5-7-18)15-21-11-9-20(10-12-21)13-14-22-2/h3-8H,9-15H2,1-2H3
• InChIKey: CXCWBCSLQTYRMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-{[4-(5-methylfuran-2-yl)phenyl]methyl}piperazine
• IUPAC传统名: 1-(2-methoxyethyl)-4-{[4-(5-methylfuran-2-yl)phenyl]methyl}piperazine
• 别名: 1-(2-methoxyethyl)-4-[4-(5-methyl-2-furyl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.09482027
• LogD (pH = 7.4): 1.6777736
• Log P: 2.62182
• 摩尔折射率: 94.3711 cm^3
• 极化性: 37.694233 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: 2.19
• LOG S: -2.35
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 6