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

• ChemBase编号: 503698
• 分子式: C23H27FN2O5
• 平均质量: 430.4692832
• 单一同位素质量: 430.19040019
• SMILES: C1(CN(C(=O)c2c(nc(cc2)OC)OC)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(nc1OC)OC)Cc1ccccc1F
• InChI: InChI=1S/C23H27FN2O5/c1-4-31-22(28)23(14-16-8-5-6-9-18(16)24)12-7-13-26(15-23)21(27)17-10-11-19(29-2)25-20(17)30-3/h5-6,8-11H,4,7,12-15H2,1-3H3
• InChIKey: CGLZPUIGUAHBDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9359443
• LogD (pH = 7.4): 3.9359472
• Log P: 3.9359474
• 摩尔折射率: 113.4853 cm^3
• 极化性: 43.24418 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: 4.44
• LOG S: -4.11
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 4