N-{1-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

• ChemBase编号: 758941
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(n(ncc1)C1CCN(C(=O)CO)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)CO
• InChI: InChI=1S/C19H24N4O4/c1-27-18(14-5-3-2-4-6-14)19(26)21-16-7-10-20-23(16)15-8-11-22(12-9-15)17(25)13-24/h2-7,10,15,18,24H,8-9,11-13H2,1H3,(H,21,26)
• InChIKey: PILGKPOXZVGFKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide
• IUPAC传统名: N-{2-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-3-yl}-2-methoxy-2-phenylacetamide
• 别名: N-[1-(1-glycoloylpiperidin-4-yl)-1H-pyrazol-5-yl]-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.658926
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.073202156
• LogD (pH = 7.4): -0.07313563
• Log P: -0.07313247
• 摩尔折射率: 111.3135 cm^3
• 极化性: 38.17653 Å^3
• 极化表面积: 96.69 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: 2
• Log P: 0.74
• LOG S: -2.55
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6