{2-ethoxy-5-[(4-ethoxypiperidin-1-yl)methyl]phenyl}methanol

• ChemBase编号: 462957
• 分子式: C17H27NO3
• 平均质量: 293.40118
• 单一同位素质量: 293.19909373
• SMILES: c1(c(ccc(c1)CN1CCC(CC1)OCC)OCC)CO
• Canonical SMILES: CCOC1CCN(CC1)Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C17H27NO3/c1-3-20-16-7-9-18(10-8-16)12-14-5-6-17(21-4-2)15(11-14)13-19/h5-6,11,16,19H,3-4,7-10,12-13H2,1-2H3
• InChIKey: VXENGPPVJJAEHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-ethoxy-5-[(4-ethoxypiperidin-1-yl)methyl]phenyl}methanol
• IUPAC传统名: {2-ethoxy-5-[(4-ethoxypiperidin-1-yl)methyl]phenyl}methanol
• 别名: {2-ethoxy-5-[(4-ethoxypiperidin-1-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.673585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0730155
• LogD (pH = 7.4): 0.6973936
• Log P: 1.6644236
• 摩尔折射率: 85.8525 cm^3
• 极化性: 33.359818 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.82
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7