ethyl 1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 628543
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)c(nc(cc1)OC)OC
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccc(nc1OC)OC
• InChI: InChI=1S/C25H32N2O5/c1-4-32-24(29)25(14-8-11-19-9-6-5-7-10-19)15-17-27(18-16-25)23(28)20-12-13-21(30-2)26-22(20)31-3/h5-7,9-10,12-13H,4,8,11,14-18H2,1-3H3
• InChIKey: XFEDOTSMPGBAMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.526472
• LogD (pH = 7.4): 4.5264754
• Log P: 4.5264754
• 摩尔折射率: 122.6249 cm^3
• 极化性: 47.133957 Å^3
• 极化表面积: 77.96 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: 4.23
• LOG S: -6.2
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 6