N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase编号: 753313
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1(c(cc(n1)C)CNC(=O)C1CCN(C(=O)COC)CC1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C15H24N4O3/c1-11-8-13(18(2)17-11)9-16-15(21)12-4-6-19(7-5-12)14(20)10-22-3/h8,12H,4-7,9-10H2,1-3H3,(H,16,21)
• InChIKey: XAPVXICECGIMAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-(methoxyacetyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.282558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0643572
• LogD (pH = 7.4): -1.0635198
• Log P: -1.0635092
• 摩尔折射率: 93.7985 cm^3
• 极化性: 31.50964 Å^3
• 极化表面积: 76.46 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: -1.01
• LOG S: -1.9
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5