4-(1-hydroxy-2-methylpropyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 458773
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: C(=O)(Nc1scnn1)N1CCC(C(C(C)C)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Nc1scnn1)C(C)C
• InChI: InChI=1S/C12H20N4O2S/c1-8(2)10(17)9-3-5-16(6-4-9)12(18)14-11-15-13-7-19-11/h7-10,17H,3-6H2,1-2H3,(H,14,15,18)
• InChIKey: ZLCKHUPIYODNDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-hydroxy-2-methylpropyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(1-hydroxy-2-methylpropyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
• 别名: 4-(1-hydroxy-2-methylpropyl)-N-1,3,4-thiadiazol-2-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.207517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8667811
• LogD (pH = 7.4): 0.86614716
• Log P: 0.86678946
• 摩尔折射率: 76.1523 cm^3
• 极化性: 27.988699 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -2.76
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3