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

• ChemBase编号: 748161
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(CC(=O)N2CC(CC=C)(CO)CCC2)c([nH]nc1C)C
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H25N3O2/c1-4-6-16(11-20)7-5-8-19(10-16)15(21)9-14-12(2)17-18-13(14)3/h4,20H,1,5-11H2,2-3H3,(H,17,18)
• InChIKey: DCNXZMPJKCZMNP-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-(prop-2-en-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]ethanone
• 别名: {3-allyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.784187
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.78115827
• LogD (pH = 7.4): 0.78419816
• Log P: 0.7842371
• 摩尔折射率: 84.4423 cm^3
• 极化性: 31.776806 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.58
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5