N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase编号: 594522
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(cn(nc1)CC)CN(C(=O)C1CCN(C(=O)COC)CC1)CC
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(Cc1cnn(c1)CC)CC
• InChI: InChI=1S/C17H28N4O3/c1-4-19(11-14-10-18-21(5-2)12-14)17(23)15-6-8-20(9-7-15)16(22)13-24-3/h10,12,15H,4-9,11,13H2,1-3H3
• InChIKey: LJGGXDLSONMSIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• 别名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(methoxyacetyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.177664
• LogD (pH = 7.4): -0.17758945
• Log P: -0.1775885
• 摩尔折射率: 103.7234 cm^3
• 极化性: 35.2513 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.12
• LOG S: -2.86
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7