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

• ChemBase编号: 616003
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: n1c(n(nc1C)CCNC(=O)C1CN(C(=O)COC)CCC1)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H25N5O3/c1-11-17-12(2)20(18-11)8-6-16-15(22)13-5-4-7-19(9-13)14(21)10-23-3/h13H,4-10H2,1-3H3,(H,16,22)
• InChIKey: FAQGHVURCUFQJJ-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-(2-methoxyacetyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-(methoxyacetyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.326434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.875782
• LogD (pH = 7.4): -0.8748628
• Log P: -0.87485105
• 摩尔折射率: 96.8911 cm^3
• 极化性: 32.501755 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.43
• LOG S: -1.65
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6