2-{[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]methyl}-6-ethoxyphenol

• ChemBase编号: 430662
• 分子式: C22H29NO3
• 平均质量: 355.47056
• 单一同位素质量: 355.21474379
• SMILES: c1(c(c(OCC)ccc1)O)CN1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)(CO)Cc1ccccc1
• InChI: InChI=1S/C22H29NO3/c1-2-26-20-10-6-9-19(21(20)25)16-23-13-11-22(17-24,12-14-23)15-18-7-4-3-5-8-18/h3-10,24-25H,2,11-17H2,1H3
• InChIKey: VDXFNXKWKICGQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.397226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29603663
• LogD (pH = 7.4): 1.8063658
• Log P: 2.7079983
• 摩尔折射率: 105.4298 cm^3
• 极化性: 40.965954 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 3.3
• LOG S: -2.95
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5