3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 504733
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)C2CN(C(=O)N)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C15H24N6O2/c1-19-10-17-18-13(19)11-4-7-20(8-5-11)14(22)12-3-2-6-21(9-12)15(16)23/h10-12H,2-9H2,1H3,(H2,16,23)
• InChIKey: BCCSFZSJBYHJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.822469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5096956
• LogD (pH = 7.4): -1.5095348
• Log P: -1.5095328
• 摩尔折射率: 87.0841 cm^3
• 极化性: 32.294064 Å^3
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.8
• LOG S: -1.31
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 2