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

• ChemBase编号: 738598
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CNC(=O)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)NCc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN4O2/c18-14-5-3-12(4-6-14)17-13(9-20-21-17)8-19-16(24)11-22-7-1-2-15(23)10-22/h3-6,9,15,23H,1-2,7-8,10-11H2,(H,19,24)(H,20,21)
• InChIKey: QPTSFGCUGLEHPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.143523
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.30278414
• LogD (pH = 7.4): 1.2580326
• Log P: 1.5261263
• 摩尔折射率: 94.1641 cm^3
• 极化性: 37.303547 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 1.53
• LOG S: -3.05
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5