(4-{[5-(4-ethoxyphenyl)furan-2-yl]methyl}-1-methylpiperazin-2-yl)methanol

• ChemBase编号: 644205
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(oc(cc1)CN1CC(N(CC1)C)CO)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1ccc(o1)CN1CCN(C(C1)CO)C
• InChI: InChI=1S/C19H26N2O3/c1-3-23-17-6-4-15(5-7-17)19-9-8-18(24-19)13-21-11-10-20(2)16(12-21)14-22/h4-9,16,22H,3,10-14H2,1-2H3
• InChIKey: CRXYFIFGPSUCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[5-(4-ethoxyphenyl)furan-2-yl]methyl}-1-methylpiperazin-2-yl)methanol
• IUPAC传统名: (4-{[5-(4-ethoxyphenyl)furan-2-yl]methyl}-1-methylpiperazin-2-yl)methanol
• 别名: (4-{[5-(4-ethoxyphenyl)-2-furyl]methyl}-1-methylpiperazin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.072544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.514338
• LogD (pH = 7.4): 1.2506901
• Log P: 1.958037
• 摩尔折射率: 95.2297 cm^3
• 极化性: 38.34602 Å^3
• 极化表面积: 49.08 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.58
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 6