ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 548693
• 分子式: C22H25F2N3O3
• 平均质量: 417.4490064
• 单一同位素质量: 417.18639812
• SMILES: C1(CN(C(=O)c2nc(nc(c2)C)C)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(C)nc(n1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H25F2N3O3/c1-4-30-21(29)22(12-16-6-7-17(23)11-18(16)24)8-5-9-27(13-22)20(28)19-10-14(2)25-15(3)26-19/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3
• InChIKey: ZGPKJNSJYCAHNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4921567
• LogD (pH = 7.4): 3.4922597
• Log P: 3.4922612
• 摩尔折射率: 107.8134 cm^3
• 极化性: 40.549053 Å^3
• 极化表面积: 72.39 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: 3.48
• LOG S: -4.07
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4