N-[(5-chlorothiophen-2-yl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 653167
• 分子式: C14H19ClN2O3S
• 平均质量: 330.83026
• 单一同位素质量: 330.08049116
• SMILES: N1(C(=O)CCC(C(=O)NCc2sc(cc2)Cl)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C14H19ClN2O3S/c1-20-7-6-17-9-10(2-5-13(17)18)14(19)16-8-11-3-4-12(15)21-11/h3-4,10H,2,5-9H2,1H3,(H,16,19)
• InChIKey: CFXJBPWHANVEFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.412278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2444404
• LogD (pH = 7.4): 1.2444404
• Log P: 1.2444404
• 摩尔折射率: 81.0711 cm^3
• 极化性: 31.818153 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.51
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5