2-(1-{[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)acetamide

• ChemBase编号: 538374
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: n1(ncc(c1)CN1C(CC(=O)N)CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: NC(=O)CC1CCCCN1Cc1cnn(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN4O/c18-14-4-6-15(7-5-14)22-12-13(10-20-22)11-21-8-2-1-3-16(21)9-17(19)23/h4-7,10,12,16H,1-3,8-9,11H2,(H2,19,23)
• InChIKey: UYIJTSWVEKKBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)acetamide
• IUPAC传统名: 2-(1-{[1-(4-chlorophenyl)pyrazol-4-yl]methyl}piperidin-2-yl)acetamide
• 别名: 2-(1-{[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.096292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5940583
• LogD (pH = 7.4): 1.1148566
• Log P: 2.4226923
• 摩尔折射率: 92.1856 cm^3
• 极化性: 35.99164 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.12
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5