ethyl 4-[(2-chlorophenyl)methyl]-1-[3-(methylsulfanyl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 390585
• 分子式: C19H26ClNO3S
• 平均质量: 383.93264
• 单一同位素质量: 383.13219238
• SMILES: C1(C(=O)OCC)(Cc2c(Cl)cccc2)CCN(C(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)(Cc1ccccc1Cl)C(=O)OCC
• InChI: InChI=1S/C19H26ClNO3S/c1-3-24-18(23)19(14-15-6-4-5-7-16(15)20)9-11-21(12-10-19)17(22)8-13-25-2/h4-7H,3,8-14H2,1-2H3
• InChIKey: SEDGFHNDWVWRNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-[3-(methylsulfanyl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-[3-(methylsulfanyl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-[3-(methylthio)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7894514
• LogD (pH = 7.4): 3.7894514
• Log P: 3.7894514
• 摩尔折射率: 103.2419 cm^3
• 极化性: 40.4525 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.85
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5