3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 831957
• 分子式: C21H24F3N3O3
• 平均质量: 423.4287696
• 单一同位素质量: 423.1769763
• SMILES: C(NC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC)(C(F)(F)F)c1ncccc1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C21H24F3N3O3/c1-27-11-8-15(9-12-27)30-17-7-6-14(13-18(17)29-2)20(28)26-19(21(22,23)24)16-5-3-4-10-25-16/h3-7,10,13,15,19H,8-9,11-12H2,1-2H3,(H,26,28)
• InChIKey: LURCTNDLPHTZBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]benzamide
• 别名: 3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.306573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31962106
• LogD (pH = 7.4): 1.4394743
• Log P: 2.2120268
• 摩尔折射率: 105.5395 cm^3
• 极化性: 39.845467 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.69
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5