2-(3-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}phenoxy)acetamide

• ChemBase编号: 526678
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H24N4O3/c20-18(24)14-26-17-7-3-5-15(13-17)19(25)23-11-2-1-6-16(23)8-12-22-10-4-9-21-22/h3-5,7,9-10,13,16H,1-2,6,8,11-12,14H2,(H2,20,24)
• InChIKey: HAHDRPBWMXTQTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}phenoxy)acetamide
• 别名: 2-[3-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.028856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9841453
• LogD (pH = 7.4): 0.9842798
• Log P: 0.98428154
• 摩尔折射率: 108.9698 cm^3
• 极化性: 37.314964 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.51
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 7