3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methylphenol

• ChemBase编号: 569637
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(c1c(c(O)ccc1)C)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C18H23N3O2/c1-3-13-11-19-20-17(13)14-7-9-21(10-8-14)18(23)15-5-4-6-16(22)12(15)2/h4-6,11,14,22H,3,7-10H2,1-2H3,(H,19,20)
• InChIKey: YAQCWKLOLLMTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methylphenol
• IUPAC传统名: 3-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2-methylphenol
• 别名: 3-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.277444
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.856295
• LogD (pH = 7.4): 2.8508167
• Log P: 2.856505
• 摩尔折射率: 92.0216 cm^3
• 极化性: 34.016956 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.77
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3