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

• ChemBase编号: 616166
• 分子式: C19H32N2O6
• 平均质量: 384.46718
• 单一同位素质量: 384.22603675
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)NCC(=O)OCC)CC1CCCCO1
• InChI: InChI=1S/C19H32N2O6/c1-3-25-16(22)14-20-18(24)21-10-8-19(9-11-21,17(23)26-4-2)13-15-7-5-6-12-27-15/h15H,3-14H2,1-2H3,(H,20,24)
• InChIKey: JRTANQCXOJFGIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.76758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98085636
• LogD (pH = 7.4): 0.98085636
• Log P: 0.98085636
• 摩尔折射率: 98.9287 cm^3
• 极化性: 38.931923 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.89
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 5