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

• ChemBase编号: 520715
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: n1nc(sc1CNC(=O)C1CCN(C(=O)C2CCCC2)CC1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C17H26N4O2S/c1-2-14-19-20-15(24-14)11-18-16(22)12-7-9-21(10-8-12)17(23)13-5-3-4-6-13/h12-13H,2-11H2,1H3,(H,18,22)
• InChIKey: FUXMFTRIHYXRRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.252938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97212505
• LogD (pH = 7.4): 0.97212714
• Log P: 0.9721277
• 摩尔折射率: 94.2997 cm^3
• 极化性: 35.802784 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: 0.93
• LOG S: -2.55
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5