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

• ChemBase编号: 420688
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: N1(C(=O)CSc2ccncc2)CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C24H30N2O3S/c1-2-29-23(28)24(12-6-9-20-7-4-3-5-8-20)13-17-26(18-14-24)22(27)19-30-21-10-15-25-16-11-21/h3-5,7-8,10-11,15-16H,2,6,9,12-14,17-19H2,1H3
• InChIKey: NWJHHNKDCVOSEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.847734
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6882482
• LogD (pH = 7.4): 3.7886975
• Log P: 3.7901864
• 摩尔折射率: 120.8064 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: 3.67
• LOG S: -5.14
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 8