ethyl 1-(cyclopent-1-ene-1-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 327292
• 分子式: C22H29NO3
• 平均质量: 355.47056
• 单一同位素质量: 355.21474379
• SMILES: C1(CN(C(=O)C2=CCCC2)CCC1)(C(=O)OCC)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1=CCCC1)CCc1ccccc1
• InChI: InChI=1S/C22H29NO3/c1-2-26-21(25)22(15-13-18-9-4-3-5-10-18)14-8-16-23(17-22)20(24)19-11-6-7-12-19/h3-5,9-11H,2,6-8,12-17H2,1H3
• InChIKey: MOLBIUSUKHGXQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopent-1-ene-1-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopent-1-ene-1-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-(1-cyclopenten-1-ylcarbonyl)-3-(2-phenylethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.247059
• LogD (pH = 7.4): 4.247061
• Log P: 4.247061
• 摩尔折射率: 103.28 cm^3
• 极化性: 40.066994 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.99
• LOG S: -4.74
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5