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

• ChemBase编号: 663758
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: n1nc(sc1CNC(=O)C1CN(C(=O)COC)CCC1)CC
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1nnc(s1)CC
• InChI: InChI=1S/C14H22N4O3S/c1-3-11-16-17-12(22-11)7-15-14(20)10-5-4-6-18(8-10)13(19)9-21-2/h10H,3-9H2,1-2H3,(H,15,20)
• InChIKey: MBTPWXPNATXKMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.026665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71502185
• LogD (pH = 7.4): -0.7150209
• Log P: -0.71501994
• 摩尔折射率: 83.9979 cm^3
• 极化性: 31.766424 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.31
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6