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

• ChemBase编号: 595122
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: n1nc(sc1CNC(=O)C1CCN(C(=O)C2CCC2)CC1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C16H24N4O2S/c1-2-13-18-19-14(23-13)10-17-15(21)11-6-8-20(9-7-11)16(22)12-4-3-5-12/h11-12H,2-10H2,1H3,(H,17,21)
• InChIKey: YWNOCSXTADXTAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.186592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52755666
• LogD (pH = 7.4): 0.5275584
• Log P: 0.52755904
• 摩尔折射率: 89.6987 cm^3
• 极化性: 33.971992 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.97
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5