1-acetyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]piperidine-4-carboxamide

• ChemBase编号: 344080
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(ncnn1C)C(NC(=O)C1CCN(C(=O)C)CC1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)C1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C16H27N5O2/c1-11(2)9-14(15-17-10-18-20(15)4)19-16(23)13-5-7-21(8-6-13)12(3)22/h10-11,13-14H,5-9H2,1-4H3,(H,19,23)
• InChIKey: SDJYFTGMTRXKAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.972652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26872092
• LogD (pH = 7.4): 0.26876074
• Log P: 0.2687623
• 摩尔折射率: 99.5447 cm^3
• 极化性: 33.677647 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: 0.02
• LOG S: -2.87
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5