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

• ChemBase编号: 837396
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: C1(C(=O)NCCc2nnc([nH]2)C)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C14H25N5O/c1-4-19-9-5-7-14(3,10-19)13(20)15-8-6-12-16-11(2)17-18-12/h4-10H2,1-3H3,(H,15,20)(H,16,17,18)
• InChIKey: KWTHUCOZSOFYMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.707332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.603995
• LogD (pH = 7.4): -2.4977643
• Log P: -0.4422519
• 摩尔折射率: 80.4352 cm^3
• 极化性: 30.298313 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 0.28
• LOG S: -2.79
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5