2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-6-ethoxyphenol

• ChemBase编号: 755229
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: c1(C(=O)C2CN(Cc3c(c(OCC)ccc3)O)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)C(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C23H29NO5/c1-4-29-20-9-5-7-17(23(20)26)15-24-12-6-8-16(14-24)22(25)19-11-10-18(27-2)13-21(19)28-3/h5,7,9-11,13,16,26H,4,6,8,12,14-15H2,1-3H3
• InChIKey: DFVWPNPSPHGVAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-6-ethoxyphenol
• IUPAC传统名: 2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-6-ethoxyphenol
• 别名: (2,4-dimethoxyphenyl)[1-(3-ethoxy-2-hydroxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 9.285658
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8044975
• LogD (pH = 7.4): 2.5633554
• Log P: 3.1590774
• 摩尔折射率: 112.7648 cm^3
• 极化性: 43.661793 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.04
• LOG S: -3.35
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4