2-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-methylacetamide

• ChemBase编号: 715469
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN4O/c1-20-17(24)10-13-6-8-23(9-7-13)12-15-11-21-22-18(15)14-2-4-16(19)5-3-14/h2-5,11,13H,6-10,12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: SOWKCYKQNQQQFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-methylacetamide
• IUPAC传统名: 2-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-methylacetamide
• 别名: 2-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.461466
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.39276633
• LogD (pH = 7.4): 1.3461792
• Log P: 2.5343926
• 摩尔折射率: 97.533 cm^3
• 极化性: 38.52369 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.04
• LOG S: -3.47
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5