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

• ChemBase编号: 315078
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: N1(CC(C(=O)NCc2nnc(s2)CC)CCC1=O)C1CCCC1
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C16H24N4O2S/c1-2-13-18-19-14(23-13)9-17-16(22)11-7-8-15(21)20(10-11)12-5-3-4-6-12/h11-12H,2-10H2,1H3,(H,17,22)
• InChIKey: JWOXMPRYMNMLIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.146331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6350068
• LogD (pH = 7.4): 0.6350082
• Log P: 0.63500893
• 摩尔折射率: 89.312 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: 0.54
• LOG S: -2.12
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5