(2-ethoxy-5-{[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 784343
• 分子式: C24H33NO3
• 平均质量: 383.52372
• 单一同位素质量: 383.24604392
• SMILES: N1(CC(CCc2ccccc2)(CO)CCC1)Cc1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)(CO)CCc1ccccc1
• InChI: InChI=1S/C24H33NO3/c1-2-28-23-10-9-21(15-22(23)17-26)16-25-14-6-12-24(18-25,19-27)13-11-20-7-4-3-5-8-20/h3-5,7-10,15,26-27H,2,6,11-14,16-19H2,1H3
• InChIKey: ICZSYCDACRHHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-ethoxy-5-{[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl}phenyl)methanol
• 别名: [1-[4-ethoxy-3-(hydroxymethyl)benzyl]-3-(2-phenylethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.527223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7727291
• LogD (pH = 7.4): 2.5162747
• Log P: 3.6819394
• 摩尔折射率: 114.7118 cm^3
• 极化性: 44.66319 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.58
• LOG S: -3.9
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7