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

• ChemBase编号: 662069
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: c1(c(nns1)C)CN(C(=O)C1CCN(C(=O)COC)CC1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C14H22N4O3S/c1-10-12(22-16-15-10)8-17(2)14(20)11-4-6-18(7-5-11)13(19)9-21-3/h11H,4-9H2,1-3H3
• InChIKey: BSAXJWBIERWSNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4665183
• LogD (pH = 7.4): -0.46651727
• Log P: -0.46651724
• 摩尔折射率: 83.9964 cm^3
• 极化性: 31.776834 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.81
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5