1-cyclobutanecarbonyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 614118
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1c(n(nc1)C)CCNC(=O)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCCc1ncnn1C
• InChI: InChI=1S/C16H25N5O2/c1-20-14(18-11-19-20)5-8-17-15(22)12-6-9-21(10-7-12)16(23)13-3-2-4-13/h11-13H,2-10H2,1H3,(H,17,22)
• InChIKey: BPPKGOHXEWVWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.427851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09283754
• LogD (pH = 7.4): -0.09273579
• Log P: -0.09273449
• 摩尔折射率: 98.0768 cm^3
• 极化性: 32.961582 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.29
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5