4-(piperidin-1-yl)-1-(1H-1,2,3-triazole-5-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 645443
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C(=O)c2[nH]nnc2)CC1
• Canonical SMILES: O=C(c1[nH]nnc1)N1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C14H22N6O2/c15-13(22)14(20-6-2-1-3-7-20)4-8-19(9-5-14)12(21)11-10-16-18-17-11/h10H,1-9H2,(H2,15,22)(H,16,17,18)
• InChIKey: PIKUJXGNOAHKHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-1-(1H-1,2,3-triazole-5-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: 4-(piperidin-1-yl)-1-(3H-1,2,3-triazole-4-carbonyl)piperidine-4-carboxamide
• 别名: 1'-(1H-1,2,3-triazol-5-ylcarbonyl)-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 5.997047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4363043
• LogD (pH = 7.4): -2.8376966
• Log P: -2.872311
• 摩尔折射率: 82.3914 cm^3
• 极化性: 30.71336 Å^3
• 极化表面积: 108.21 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: 2
• Log P: -1.19
• LOG S: -1.73
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 3