N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 430881
• 分子式: C15H20N4OS2
• 平均质量: 336.4755
• 单一同位素质量: 336.10785328
• SMILES: C(=O)(Nc1nc(ns1)C)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)Nc1snc(n1)C
• InChI: InChI=1S/C15H20N4OS2/c1-11-16-14(22-18-11)17-15(20)19-9-3-2-5-12(19)7-8-13-6-4-10-21-13/h4,6,10,12H,2-3,5,7-9H2,1H3,(H,16,17,18,20)
• InChIKey: VEKYLTVIZQTDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-[2-(2-thienyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.228711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.098606
• LogD (pH = 7.4): 4.097998
• Log P: 4.09862
• 摩尔折射率: 91.3352 cm^3
• 极化性: 33.662605 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.38
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4