2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 769969
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(CC(=O)N2CC(CO)(CCC2)CCOC)c([nH]nc1C)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H27N3O3/c1-12-14(13(2)18-17-12)9-15(21)19-7-4-5-16(10-19,11-20)6-8-22-3/h20H,4-11H2,1-3H3,(H,17,18)
• InChIKey: GPMPLCUZYBSXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone
• 别名: [1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.787247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1529745
• LogD (pH = 7.4): -0.1499346
• Log P: -0.14989568
• 摩尔折射率: 86.4771 cm^3
• 极化性: 32.73382 Å^3
• 极化表面积: 78.45 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: 0.29
• LOG S: -3.01
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6