2-ethoxy-6-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 625725
• 分子式: C24H33NO3
• 平均质量: 383.52372
• 单一同位素质量: 383.24604392
• SMILES: c1(c(c(OCC)ccc1)O)CN1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)(CO)CCCc1ccccc1
• InChI: InChI=1S/C24H33NO3/c1-2-28-22-12-6-11-21(23(22)27)18-25-16-14-24(19-26,15-17-25)13-7-10-20-8-4-3-5-9-20/h3-6,8-9,11-12,26-27H,2,7,10,13-19H2,1H3
• InChIKey: BUCKQLCAYHUPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-ethoxy-6-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl}phenol
• 别名: 2-ethoxy-6-{[4-(hydroxymethyl)-4-(3-phenylpropyl)-1-piperidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.386451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1961554
• LogD (pH = 7.4): 2.7186594
• Log P: 3.611455
• 摩尔折射率: 114.6318 cm^3
• 极化性: 44.655445 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: 4.36
• LOG S: -4.21
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7