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

• ChemBase编号: 671658
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c1(c(snn1)CNC(=O)C1CCN(C(=O)C2CCCC2)CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1snnc1C(C)C
• InChI: InChI=1S/C18H28N4O2S/c1-12(2)16-15(25-21-20-16)11-19-17(23)13-7-9-22(10-8-13)18(24)14-5-3-4-6-14/h12-14H,3-11H2,1-2H3,(H,19,23)
• InChIKey: KBAVHHQWUIYYJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.994263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3963823
• LogD (pH = 7.4): 2.3963838
• Log P: 2.396384
• 摩尔折射率: 98.4489 cm^3
• 极化性: 37.64563 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: 2.15
• LOG S: -3.69
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5