ethyl 3-(3-phenylpropyl)-1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidine-3-carboxylate

• ChemBase编号: 589929
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: C1(CN(C(=O)CSc2ccncc2)CCC1)(C(=O)OCC)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CSc1ccncc1)CCCc1ccccc1
• InChI: InChI=1S/C24H30N2O3S/c1-2-29-23(28)24(13-6-10-20-8-4-3-5-9-20)14-7-17-26(19-24)22(27)18-30-21-11-15-25-16-12-21/h3-5,8-9,11-12,15-16H,2,6-7,10,13-14,17-19H2,1H3
• InChIKey: ZAQOBGLNZMXNCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(3-phenylpropyl)-1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(3-phenylpropyl)-1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-phenylpropyl)-1-[(4-pyridinylthio)acetyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.837383
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8441556
• LogD (pH = 7.4): 3.944605
• Log P: 3.9460938
• 摩尔折射率: 120.6524 cm^3
• 极化性: 47.17815 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.83
• LOG S: -4.68
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 8