ethyl 1-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 663095
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)NCC(=O)OCC
• InChI: InChI=1S/C22H32N2O5/c1-3-28-19(25)17-23-21(27)24-15-13-22(14-16-24,20(26)29-4-2)12-8-11-18-9-6-5-7-10-18/h5-7,9-10H,3-4,8,11-17H2,1-2H3,(H,23,27)
• InChIKey: NPXJLOICGZJAPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(2-ethoxy-2-oxoethyl)amino]carbonyl}-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.813293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8872166
• LogD (pH = 7.4): 2.8872166
• Log P: 2.8872166
• 摩尔折射率: 109.7336 cm^3
• 极化性: 42.888412 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 11

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -6.56
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7