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

• ChemBase编号: 388979
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: c1(C(=O)C2CN(Cc3cc(c(c(c3)C)O)C)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C23H29NO4/c1-15-10-17(11-16(2)22(15)25)13-24-9-5-6-18(14-24)23(26)20-8-7-19(27-3)12-21(20)28-4/h7-8,10-12,18,25H,5-6,9,13-14H2,1-4H3
• InChIKey: VDIQXVKSSWKSSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-2,6-dimethylphenol
• IUPAC传统名: 4-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-2,6-dimethylphenol
• 别名: (2,4-dimethoxyphenyl)[1-(4-hydroxy-3,5-dimethylbenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 10.212277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8570912
• LogD (pH = 7.4): 3.6183105
• Log P: 4.305835
• 摩尔折射率: 111.6354 cm^3
• 极化性: 42.83023 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.61
• LOG S: -3.83
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4