N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-ethyl-3-methylpiperidine-3-carboxamide

• ChemBase编号: 500563
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1c(n(nc1C)CCNC(=O)C1(CN(CCC1)CC)C)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H27N5O/c1-5-19-9-6-7-15(4,11-19)14(21)16-8-10-20-13(3)17-12(2)18-20/h5-11H2,1-4H3,(H,16,21)
• InChIKey: YEENDYWFQCROME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.575943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.566042
• LogD (pH = 7.4): -1.3517667
• Log P: 0.9813401
• 摩尔折射率: 95.4161 cm^3
• 极化性: 32.04795 Å^3
• 极化表面积: 63.05 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: 0.4
• LOG S: -1.68
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5