2-(4-acetyl-4-phenylpiperidin-1-yl)-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 558368
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C1(CCN(CC(=O)Nc2cn(nc2)C)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-15(24)19(16-6-4-3-5-7-16)8-10-23(11-9-19)14-18(25)21-17-12-20-22(2)13-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,21,25)
• InChIKey: MWQRONWDDYOJAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-4-phenylpiperidin-1-yl)-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-(4-acetyl-4-phenylpiperidin-1-yl)-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-(4-acetyl-4-phenyl-1-piperidinyl)-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.434861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57556796
• LogD (pH = 7.4): 1.5704086
• Log P: 1.6228691
• 摩尔折射率: 109.7824 cm^3
• 极化性: 37.132633 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.89
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5