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

• ChemBase编号: 648341
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1(nc(cc1C)C)CC(NC(=O)C1CCN(C(=O)COC)CC1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C17H28N4O3/c1-12-9-14(3)21(19-12)10-13(2)18-17(23)15-5-7-20(8-6-15)16(22)11-24-4/h9,13,15H,5-8,10-11H2,1-4H3,(H,18,23)
• InChIKey: MRQHDZRCXOHNTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.471432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29308835
• LogD (pH = 7.4): -0.2901636
• Log P: -0.2901262
• 摩尔折射率: 102.9659 cm^3
• 极化性: 35.178528 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.24
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6