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

• ChemBase编号: 642391
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)C2CN(Cc3ncccc3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H24N2O3/c1-24-17-8-9-18(19(12-17)25-2)20(23)15-6-5-11-22(13-15)14-16-7-3-4-10-21-16/h3-4,7-10,12,15H,5-6,11,13-14H2,1-2H3
• InChIKey: SMWBDIITFIERET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.207798
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2213478
• LogD (pH = 7.4): 2.367177
• Log P: 2.4463568
• 摩尔折射率: 96.893 cm^3
• 极化性: 37.79726 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 2.88
• LOG S: -1.97
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4