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

• ChemBase编号: 556882
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: c1(C(=O)C2CN(Cc3c(O)cccc3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C21H25NO4/c1-25-17-9-10-18(20(12-17)26-2)21(24)16-7-5-11-22(14-16)13-15-6-3-4-8-19(15)23/h3-4,6,8-10,12,16,23H,5,7,11,13-14H2,1-2H3
• InChIKey: OOTDKQQRWIQFBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.121042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3892533
• LogD (pH = 7.4): 2.0938935
• Log P: 2.628387
• 摩尔折射率: 101.553 cm^3
• 极化性: 39.299458 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: 3.66
• LOG S: -2.92
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4