ethyl 1-(1-carbamoylcyclopropanecarbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase编号: 660616
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: C1(C(=O)N2CC(C(=O)OCC)(CCCc3ccccc3)CCC2)(CC1)C(=O)N
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C22H30N2O4/c1-2-28-20(27)21(11-6-10-17-8-4-3-5-9-17)12-7-15-24(16-21)19(26)22(13-14-22)18(23)25/h3-5,8-9H,2,6-7,10-16H2,1H3,(H2,23,25)
• InChIKey: JFXQJWKZZXUNPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-carbamoylcyclopropanecarbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1-carbamoylcyclopropanecarbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 1-{[1-(aminocarbonyl)cyclopropyl]carbonyl}-3-(3-phenylpropyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.853064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8928688
• LogD (pH = 7.4): 2.8928688
• Log P: 2.8928688
• 摩尔折射率: 105.8435 cm^3
• 极化性: 41.454586 Å^3
• 极化表面积: 89.7 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.11
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 7