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

• ChemBase编号: 763472
• 分子式: C24H33NO4
• 平均质量: 399.52312
• 单一同位素质量: 399.24095854
• SMILES: c1(c(cc(cc1OC)CN1CC(CO)(CCCc2ccccc2)CCC1)OC)O
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C24H33NO4/c1-28-21-14-20(15-22(29-2)23(21)27)16-25-13-7-12-24(17-25,18-26)11-6-10-19-8-4-3-5-9-19/h3-5,8-9,14-15,26-27H,6-7,10-13,16-18H2,1-2H3
• InChIKey: ICLIJBVNHJPKBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.389136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5279592
• LogD (pH = 7.4): 3.2873197
• Log P: 3.8328564
• 摩尔折射率: 116.1924 cm^3
• 极化性: 45.31975 Å^3
• 极化表面积: 62.16 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: 5
• 质子供体: 2
• Log P: 3.66
• LOG S: -3.35
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 7