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

• ChemBase编号: 490857
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: C1(CN(C(=O)COC)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)COC)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H27NO5/c1-4-25-18(22)19(12-15-7-5-8-16(11-15)24-3)9-6-10-20(14-19)17(21)13-23-2/h5,7-8,11H,4,6,9-10,12-14H2,1-3H3
• InChIKey: QDUNSEOTZJFYRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methoxyacetyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methoxyacetyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(methoxyacetyl)-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.826967
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9513781
• LogD (pH = 7.4): 1.9513781
• Log P: 1.9513781
• 摩尔折射率: 94.1185 cm^3
• 极化性: 36.903748 Å^3
• 极化表面积: 65.07 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: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -1.88
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4