4-{1-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 673037
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCOCC4)CCC3)CC2)ncn[nH]1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C18H28N6O3/c25-17(23-8-10-27-11-9-23)14-2-1-5-24(12-14)15-3-6-22(7-4-15)18(26)16-19-13-20-21-16/h13-15H,1-12H2,(H,19,20,21)
• InChIKey: OOBVFNAGYMQJJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(2H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 3-(morpholin-4-ylcarbonyl)-1'-(1H-1,2,4-triazol-5-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 6.053222
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.665376
• LogD (pH = 7.4): -3.0650494
• Log P: -3.03898
• 摩尔折射率: 101.6376 cm^3
• 极化性: 38.05013 Å^3
• 极化表面积: 94.66 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: 6
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.43
• 极化表面积: 94.66 Å^2
• 可自由旋转的化学键: 3