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

• ChemBase编号: 586405
• 分子式: C19H26ClNO3S
• 平均质量: 383.93264
• 单一同位素质量: 383.13219238
• SMILES: C1(CN(C(=O)CCSC)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)(Cc1cccc(c1)Cl)C(=O)OCC
• InChI: InChI=1S/C19H26ClNO3S/c1-3-24-18(23)19(13-15-6-4-7-16(20)12-15)9-5-10-21(14-19)17(22)8-11-25-2/h4,6-7,12H,3,5,8-11,13-14H2,1-2H3
• InChIKey: GCNNYXBHCXKERC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9453585
• LogD (pH = 7.4): 3.9453588
• Log P: 3.9453588
• 摩尔折射率: 103.0879 cm^3
• 极化性: 40.450073 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: 4.62
• LOG S: -4.67
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5