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

• ChemBase编号: 674451
• 分子式: C23H28N2O3S
• 平均质量: 412.54502
• 单一同位素质量: 412.18206377
• SMILES: C1(CN(C(=O)CSc2ccncc2)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CSc1ccncc1)Cc1ccccc1C
• InChI: InChI=1S/C23H28N2O3S/c1-3-28-22(27)23(15-19-8-5-4-7-18(19)2)11-6-14-25(17-23)21(26)16-29-20-9-12-24-13-10-20/h4-5,7-10,12-13H,3,6,11,14-17H2,1-2H3
• InChIKey: OKPOFHACXRJEAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.837265
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4684396
• LogD (pH = 7.4): 3.5688891
• Log P: 3.5703778
• 摩尔折射率: 116.4916 cm^3
• 极化性: 45.334824 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -3.9
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6