ethyl 1-{[4-(methoxycarbonyl)phenyl]methyl}-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 733992
• 分子式: C20H29NO5
• 平均质量: 363.44796
• 单一同位素质量: 363.20457303
• SMILES: C1(C(=O)OCC)(CCN(Cc2ccc(C(=O)OC)cc2)CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1ccc(cc1)C(=O)OC)C(=O)OCC
• InChI: InChI=1S/C20H29NO5/c1-4-26-19(23)20(11-14-24-2)9-12-21(13-10-20)15-16-5-7-17(8-6-16)18(22)25-3/h5-8H,4,9-15H2,1-3H3
• InChIKey: VFPYAZSRBROSLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-(methoxycarbonyl)phenyl]methyl}-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[4-(methoxycarbonyl)phenyl]methyl}-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[4-(methoxycarbonyl)benzyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33204895
• LogD (pH = 7.4): 2.081833
• Log P: 2.700963
• 摩尔折射率: 100.3075 cm^3
• 极化性: 39.10791 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.38
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6