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

• ChemBase编号: 822907
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(cn(nc1)C)NC(=O)CN1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: O=C(CN1CCCCC1CCc1ccc(cc1)O)Nc1cnn(c1)C
• InChI: InChI=1S/C19H26N4O2/c1-22-13-16(12-20-22)21-19(25)14-23-11-3-2-4-17(23)8-5-15-6-9-18(24)10-7-15/h6-7,9-10,12-13,17,24H,2-5,8,11,14H2,1H3,(H,21,25)
• InChIKey: YGFZZNQIZKNALP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.270764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39477775
• LogD (pH = 7.4): 2.1046708
• Log P: 2.5945857
• 摩尔折射率: 111.0151 cm^3
• 极化性: 37.58882 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.44
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6