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

• ChemBase编号: 465181
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1(c(snn1)CNC(=O)C1CCN(CC1)C(C)C)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)NCc1snnc1C(C)C)C
• InChI: InChI=1S/C15H26N4OS/c1-10(2)14-13(21-18-17-14)9-16-15(20)12-5-7-19(8-6-12)11(3)4/h10-12H,5-9H2,1-4H3,(H,16,20)
• InChIKey: QITFMOJPWWZNSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.061935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1004249
• LogD (pH = 7.4): 0.21602774
• Log P: 2.273939
• 摩尔折射率: 86.7439 cm^3
• 极化性: 33.133453 Å^3
• 极化表面积: 58.12 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: 2.12
• LOG S: -3.27
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5