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

• ChemBase编号: 752410
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: C1(C(=O)N(CCCc2cn(nc2)C)C)CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C17H28N4O3/c1-19(8-4-6-14-10-18-20(2)11-14)17(23)15-7-5-9-21(12-15)16(22)13-24-3/h10-11,15H,4-9,12-13H2,1-3H3
• InChIKey: SZWUTTFKBDSNHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]piperidine-3-carboxamide
• 别名: 1-(methoxyacetyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.002171344
• LogD (pH = 7.4): -0.002068384
• Log P: -0.0020670714
• 摩尔折射率: 103.4282 cm^3
• 极化性: 35.253345 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: -0.28
• LOG S: -2.72
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7