ethyl 1-(2-methoxyacetyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 536849
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: C1(C(=O)OCC)(Cc2ccc(cc2)OC)CCN(C(=O)COC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)COC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H27NO5/c1-4-25-18(22)19(13-15-5-7-16(24-3)8-6-15)9-11-20(12-10-19)17(21)14-23-2/h5-8H,4,9-14H2,1-3H3
• InChIKey: KHQHANKGQHCMHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methoxyacetyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2-methoxyacetyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(methoxyacetyl)-4-(4-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.836573
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7954706
• LogD (pH = 7.4): 1.7954706
• Log P: 1.7954706
• 摩尔折射率: 94.2725 cm^3
• 极化性: 36.903732 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: 1.7
• LOG S: -0.74
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4