ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 315406
• 分子式: C23H28N2O5
• 平均质量: 412.47882
• 单一同位素质量: 412.19982201
• SMILES: C1(CN(C(=O)c2c(nccc2)OC)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccnc1OC)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H28N2O5/c1-4-30-22(27)23(15-17-8-5-9-18(14-17)28-2)11-7-13-25(16-23)21(26)19-10-6-12-24-20(19)29-3/h5-6,8-10,12,14H,4,7,11,13,15-16H2,1-3H3
• InChIKey: UPWDJJOHXMCKPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-methoxybenzyl)-1-[(2-methoxy-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): 3.198724
• LogD (pH = 7.4): 3.198787
• Log P: 3.198788
• 摩尔折射率: 112.9554 cm^3
• 极化性: 43.52837 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: 3.85
• LOG S: -3.31
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 4