4-{2-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]propyl}-2-methoxyphenol

• ChemBase编号: 336258
• 分子式: C24H33NO4
• 平均质量: 399.52312
• 单一同位素质量: 399.24095854
• SMILES: N1(C(Cc2cc(c(cc2)O)OC)C)CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(Cc1ccc(c(c1)OC)O)C
• InChI: InChI=1S/C24H33NO4/c1-19(16-20-8-9-22(27)23(17-20)28-2)25-13-10-24(18-26,11-14-25)12-15-29-21-6-4-3-5-7-21/h3-9,17,19,26-27H,10-16,18H2,1-2H3
• InChIKey: KWLYKVKNOLRPCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]propyl}-2-methoxyphenol
• IUPAC传统名: 4-{2-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]propyl}-2-methoxyphenol
• 别名: 4-{2-[4-(hydroxymethyl)-4-(2-phenoxyethyl)-1-piperidinyl]propyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 10.269918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4440507
• LogD (pH = 7.4): 2.0244637
• Log P: 3.398551
• 摩尔折射率: 115.9486 cm^3
• 极化性: 45.32099 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: 3.39
• LOG S: -3.28
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 8