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

• ChemBase编号: 552990
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: n1nc(sc1CCNC(=O)C1CCN(C(=O)COC)CC1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C14H22N4O3S/c1-10-16-17-12(22-10)3-6-15-14(20)11-4-7-18(8-5-11)13(19)9-21-2/h11H,3-9H2,1-2H3,(H,15,20)
• InChIKey: DRURQQBBDHABBD-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-4-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(methoxyacetyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.009644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3344536
• LogD (pH = 7.4): -1.3344506
• Log P: -1.3344505
• 摩尔折射率: 84.2244 cm^3
• 极化性: 31.765928 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: -1.09
• LOG S: -1.96
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6