N-[1-(1-cyclopropanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-2-methoxy-2-phenylacetamide

• ChemBase编号: 742675
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CC2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H26N4O3/c1-28-19(15-5-3-2-4-6-15)20(26)23-18-9-12-22-25(18)17-10-13-24(14-11-17)21(27)16-7-8-16/h2-6,9,12,16-17,19H,7-8,10-11,13-14H2,1H3,(H,23,26)
• InChIKey: SEKTXPRAMPFEEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5238419
• LogD (pH = 7.4): 1.5239089
• Log P: 1.5239118
• 摩尔折射率: 117.0105 cm^3
• 极化性: 40.481014 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -4.5
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5