1-[1-(propan-2-yl)piperidine-3-carbonyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 610046
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: c1(C(=O)N2CCN(C(=O)C3CN(C(C)C)CCC3)CC2)nc[nH]n1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C16H26N6O2/c1-12(2)22-5-3-4-13(10-22)15(23)20-6-8-21(9-7-20)16(24)14-17-11-18-19-14/h11-13H,3-10H2,1-2H3,(H,17,18,19)
• InChIKey: NKYXQHOBZHIQNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(propan-2-yl)piperidine-3-carbonyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-(1-isopropylpiperidine-3-carbonyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-[(1-isopropyl-3-piperidinyl)carbonyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.207714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4699502
• LogD (pH = 7.4): -2.1607466
• Log P: -1.4122274
• 摩尔折射率: 92.5132 cm^3
• 极化性: 34.374115 Å^3
• 极化表面积: 85.43 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: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.31
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 3