N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 479425
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc(cs2)CC)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCc1scc(n1)CC
• InChI: InChI=1S/C16H25N3O3S/c1-3-13-11-23-14(18-13)6-7-17-16(21)12-4-5-15(20)19(10-12)8-9-22-2/h11-12H,3-10H2,1-2H3,(H,17,21)
• InChIKey: RZDOLKAYNNJUEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.372766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36215115
• LogD (pH = 7.4): 0.36239335
• Log P: 0.36239645
• 摩尔折射率: 88.6697 cm^3
• 极化性: 34.407753 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 0.53
• LOG S: -2.44
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6