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

• ChemBase编号: 335477
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(c(snn1)CNC(=O)C1CCN(C(=O)C2CCC2)CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H26N4O2S/c1-11(2)15-14(24-20-19-15)10-18-16(22)12-6-8-21(9-7-12)17(23)13-4-3-5-13/h11-13H,3-10H2,1-2H3,(H,18,22)
• InChIKey: ORCLJMQIYRBRSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.931572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.951814
• LogD (pH = 7.4): 1.9518152
• Log P: 1.9518152
• 摩尔折射率: 93.8479 cm^3
• 极化性: 35.81347 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: 1.58
• LOG S: -3.1
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5