2-methoxy-2-phenyl-N-{1-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 368170
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(ncc1)C1CCN(CC1)C(C)C)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)23-13-10-17(11-14-23)24-18(9-12-21-24)22-20(25)19(26-3)16-7-5-4-6-8-16/h4-9,12,15,17,19H,10-11,13-14H2,1-3H3,(H,22,25)
• InChIKey: UNZFTJQKOPVFKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-phenyl-N-{1-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: N-[2-(1-isopropylpiperidin-4-yl)pyrazol-3-yl]-2-methoxy-2-phenylacetamide
• 别名: N-[1-(1-isopropyl-4-piperidinyl)-1H-pyrazol-5-yl]-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.707831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0087978
• LogD (pH = 7.4): 0.4647047
• Log P: 2.290604
• 摩尔折射率: 114.5075 cm^3
• 极化性: 39.58902 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.76
• LOG S: -3.98
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4