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

• ChemBase编号: 480605
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: n1nc(sc1CCNC(=O)C1CCN(C(=O)C2CCC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H24N4O2S/c1-11-18-19-14(23-11)5-8-17-15(21)12-6-9-20(10-7-12)16(22)13-3-2-4-13/h12-13H,2-10H2,1H3,(H,17,21)
• InChIKey: DNUMLPYWTRPPAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.128972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.064032406
• LogD (pH = 7.4): 0.064035855
• Log P: 0.06403591
• 摩尔折射率: 89.7712 cm^3
• 极化性: 33.97149 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.96
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5