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

• ChemBase编号: 455700
• 分子式: C23H26F2N2O5
• 平均质量: 448.4597464
• 单一同位素质量: 448.18097838
• SMILES: C1(CN(C(=O)c2c(nc(cc2)OC)OC)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(nc1OC)OC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H26F2N2O5/c1-4-32-22(29)23(13-15-6-7-16(24)12-18(15)25)10-5-11-27(14-23)21(28)17-8-9-19(30-2)26-20(17)31-3/h6-9,12H,4-5,10-11,13-14H2,1-3H3
• InChIKey: CMJADYOCOMRZPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.078646
• LogD (pH = 7.4): 4.078649
• Log P: 4.078649
• 摩尔折射率: 113.7017 cm^3
• 极化性: 42.99202 Å^3
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.43
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 4