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

• ChemBase编号: 787785
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: n1nc(sc1CCNC(=O)C1CN(C(=O)COC)CCC1)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C14H22N4O3S/c1-10-16-17-12(22-10)5-6-15-14(20)11-4-3-7-18(8-11)13(19)9-21-2/h11H,3-9H2,1-2H3,(H,15,20)
• InChIKey: VAHSNVHSKDJRJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.0

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.990428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1785461
• LogD (pH = 7.4): -1.1785431
• Log P: -1.1785431
• 摩尔折射率: 84.0704 cm^3
• 极化性: 31.765928 Å^3
• 极化表面积: 84.42 Å^2