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

• ChemBase编号: 742954
• 分子式: C22H32N2O6
• 平均质量: 420.49928
• 单一同位素质量: 420.22603675
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)NCCC(=O)OCC
• InChI: InChI=1S/C22H32N2O6/c1-3-28-19(25)10-14-23-21(27)24-15-11-22(12-16-24,20(26)29-4-2)13-17-30-18-8-6-5-7-9-18/h5-9H,3-4,10-17H2,1-2H3,(H,23,27)
• InChIKey: WPAIENIREQMNAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.974757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9987609
• LogD (pH = 7.4): 1.998761
• Log P: 1.998761
• 摩尔折射率: 111.3246 cm^3
• 极化性: 43.666584 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.58
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 8