2-(2,4-difluorophenoxy)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 543078
• 分子式: C19H20F2N2O3
• 平均质量: 362.3705064
• 单一同位素质量: 362.14419895
• SMILES: N1(C(=O)COc2c(cc(cc2)F)F)CC(OCc2ncccc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H20F2N2O3/c20-14-6-7-18(17(21)10-14)26-13-19(24)23-9-3-5-16(11-23)25-12-15-4-1-2-8-22-15/h1-2,4,6-8,10,16H,3,5,9,11-13H2
• InChIKey: JGALVHWNTRJPHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-difluorophenoxy)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 2-[({1-[(2,4-difluorophenoxy)acetyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 16.557928
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2180934
• LogD (pH = 7.4): 2.2261293
• Log P: 2.2262328
• 摩尔折射率: 90.8424 cm^3
• 极化性: 35.019474 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: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.17
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6