ethyl 3-(3-phenylpropyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 701128
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2nccnc2)CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)c1cnccn1
• InChI: InChI=1S/C22H27N3O3/c1-2-28-21(27)22(11-6-10-18-8-4-3-5-9-18)12-7-15-25(17-22)20(26)19-16-23-13-14-24-19/h3-5,8-9,13-14,16H,2,6-7,10-12,15,17H2,1H3
• InChIKey: RCQSICKLOCLAMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(3-phenylpropyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(3-phenylpropyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-phenylpropyl)-1-(2-pyrazinylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9769878
• LogD (pH = 7.4): 2.976988
• Log P: 2.976988
• 摩尔折射率: 106.3886 cm^3
• 极化性: 41.19246 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.64
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6