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

• ChemBase编号: 773101
• 分子式: C25H35NO3
• 平均质量: 397.5503
• 单一同位素质量: 397.26169399
• SMILES: N1(CC(CO)(CCCc2ccccc2)CCC1)Cc1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)(CO)CCCc1ccccc1
• InChI: InChI=1S/C25H35NO3/c1-2-29-24-12-11-22(16-23(24)18-27)17-26-15-7-14-25(19-26,20-28)13-6-10-21-8-4-3-5-9-21/h3-5,8-9,11-12,16,27-28H,2,6-7,10,13-15,17-20H2,1H3
• InChIKey: HXIWFRRTVGLMSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.527377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2192698
• LogD (pH = 7.4): 2.9633014
• Log P: 4.126508
• 摩尔折射率: 119.3128 cm^3
• 极化性: 46.50801 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.11
• LOG S: -3.87
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8