1-cyclopentyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 396207
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: N1(CC(C(=O)NCCc2nnc(s2)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H24N4O2S/c1-11-18-19-14(23-11)8-9-17-16(22)12-6-7-15(21)20(10-12)13-4-2-3-5-13/h12-13H,2-10H2,1H3,(H,17,22)
• InChIKey: LJLJUWPTDBCHHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.10955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17148255
• LogD (pH = 7.4): 0.1714858
• Log P: 0.17148584
• 摩尔折射率: 89.3845 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
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.12
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5