4-(piperidin-1-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)butanamide

• ChemBase编号: 658807
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c12c([nH]nc2)CCC(C1)NC(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(NC1CCc2c(C1)cn[nH]2)CCCN1CCCCC1
• InChI: InChI=1S/C16H26N4O/c21-16(5-4-10-20-8-2-1-3-9-20)18-14-6-7-15-13(11-14)12-17-19-15/h12,14H,1-11H2,(H,17,19)(H,18,21)
• InChIKey: BPPZWNDFTKXGPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)butanamide
• IUPAC传统名: 4-(piperidin-1-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)butanamide
• 别名: 4-(1-piperidinyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.317842
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2991214
• LogD (pH = 7.4): -1.0152304
• Log P: 1.0865625
• 摩尔折射率: 85.0553 cm^3
• 极化性: 32.349915 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.98
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5