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

• ChemBase编号: 438808
• 分子式: C24H33NO4
• 平均质量: 399.52312
• 单一同位素质量: 399.24095854
• SMILES: c1(c(cc(cc1OC)CN1CCC(CC1)(CO)CCCc1ccccc1)OC)O
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C24H33NO4/c1-28-21-15-20(16-22(29-2)23(21)27)17-25-13-11-24(18-26,12-14-25)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,15-16,26-27H,6,9-14,17-18H2,1-2H3
• InChIKey: KKRRSYRTRMFRTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.386006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3819858
• LogD (pH = 7.4): 3.1409998
• Log P: 3.67965
• 摩尔折射率: 116.3464 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: -3.6
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 7