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

• ChemBase编号: 578184
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)NCCC(=O)OCC
• InChI: InChI=1S/C23H34N2O5/c1-3-29-20(26)12-16-24-22(28)25-17-14-23(15-18-25,21(27)30-4-2)13-8-11-19-9-6-5-7-10-19/h5-7,9-10H,3-4,8,11-18H2,1-2H3,(H,24,28)
• InChIKey: VRESJGYOCGXJIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1242292
• LogD (pH = 7.4): 3.1242292
• Log P: 3.1242294
• 摩尔折射率: 114.433 cm^3
• 极化性: 44.724915 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.99
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8