ethyl 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 376130
• 分子式: C16H24ClNO3S
• 平均质量: 345.88466
• 单一同位素质量: 345.11654231
• SMILES: C1(C(=O)OCC)(CN(Cc2sc(cc2)Cl)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ccc(s1)Cl)C(=O)OCC
• InChI: InChI=1S/C16H24ClNO3S/c1-3-21-15(19)16(8-10-20-2)7-4-9-18(12-16)11-13-5-6-14(17)22-13/h5-6H,3-4,7-12H2,1-2H3
• InChIKey: XCVIIUDAWVSNFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(5-chloro-2-thienyl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.068353
• LogD (pH = 7.4): 2.8325984
• Log P: 3.5363157
• 摩尔折射率: 88.9828 cm^3
• 极化性: 35.299923 Å^3
• 极化表面积: 38.77 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: 4.04
• LOG S: -2.62
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5