2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 616527
• 分子式: C20H27ClN4O2
• 平均质量: 390.90698
• 单一同位素质量: 390.1822538
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCC(CC1)(O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H27ClN4O2/c1-4-25-15(3)19(14(2)23-25)22-18(26)13-24-11-9-20(27,10-12-24)16-5-7-17(21)8-6-16/h5-8,27H,4,9-13H2,1-3H3,(H,22,26)
• InChIKey: XOQLNBZODMXTHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• 别名: 2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.425219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.74274766
• LogD (pH = 7.4): 1.7361823
• Log P: 1.7884003
• 摩尔折射率: 120.7745 cm^3
• 极化性: 41.23642 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.28
• LOG S: -3.14
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5