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

• ChemBase编号: 612211
• 分子式: C22H31NO3
• 平均质量: 357.48644
• 单一同位素质量: 357.23039386
• SMILES: N1(C(=O)C2CCC2)CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)C1CCC1
• InChI: InChI=1S/C22H31NO3/c1-2-26-21(25)22(14-7-11-18-9-4-3-5-10-18)15-8-16-23(17-22)20(24)19-12-6-13-19/h3-5,9-10,19H,2,6-8,11-17H2,1H3
• InChIKey: KWZAWTCVGCGSPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-cyclobutanecarbonyl-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-cyclobutanecarbonyl-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 1-(cyclobutylcarbonyl)-3-(3-phenylpropyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3966722
• LogD (pH = 7.4): 4.396673
• Log P: 4.396673
• 摩尔折射率: 102.4041 cm^3
• 极化性: 40.231777 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.44
• LOG S: -4.52
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6