ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(methylsulfanyl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 628771
• 分子式: C19H27NO4S
• 平均质量: 365.48698
• 单一同位素质量: 365.16607935
• SMILES: C1(C(=O)OCC)(Cc2ccc(cc2)OC)CCN(C(=O)CSC)CC1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)(Cc1ccc(cc1)OC)C(=O)OCC
• InChI: InChI=1S/C19H27NO4S/c1-4-24-18(22)19(13-15-5-7-16(23-2)8-6-15)9-11-20(12-10-19)17(21)14-25-3/h5-8H,4,9-14H2,1-3H3
• InChIKey: CKLOCZTYHQTJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(methylsulfanyl)acetyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(methylsulfanyl)acetyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-[(methylthio)acetyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5831668
• LogD (pH = 7.4): 2.5831668
• Log P: 2.5831668
• 摩尔折射率: 100.2993 cm^3
• 极化性: 39.259502 Å^3
• 极化表面积: 55.84 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: 2.4
• LOG S: -2.25
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4