ethyl 1-[(3-ethoxy-3-oxopropyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 710166
• 分子式: C20H34N2O6
• 平均质量: 398.49376
• 单一同位素质量: 398.24168682
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)NCCC(=O)OCC)CC1CCCCO1
• InChI: InChI=1S/C20H34N2O6/c1-3-26-17(23)8-11-21-19(25)22-12-9-20(10-13-22,18(24)27-4-2)15-16-7-5-6-14-28-16/h16H,3-15H2,1-2H3,(H,21,25)
• InChIKey: NTDNQCUAVYHLFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-ethoxy-3-oxopropyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3-ethoxy-3-oxopropyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(3-ethoxy-3-oxopropyl)amino]carbonyl}-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.169632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2178689
• LogD (pH = 7.4): 1.217869
• Log P: 1.217869
• 摩尔折射率: 103.6281 cm^3
• 极化性: 40.761314 Å^3
• 极化表面积: 94.17 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: 1
• Log P: 2.38
• LOG S: -5.18
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 6