1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 326815
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)CCCn2nccc2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CCCn1cccn1
• InChI: InChI=1S/C16H25N3O2/c1-2-7-16(14-20)8-4-10-18(13-16)15(21)6-3-11-19-12-5-9-17-19/h2,5,9,12,20H,1,3-4,6-8,10-11,13-14H2
• InChIKey: NJHSXQQZLGNTLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-4-(pyrazol-1-yl)butan-1-one
• 别名: {3-allyl-1-[4-(1H-pyrazol-1-yl)butanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.942754
• LogD (pH = 7.4): 0.9428889
• Log P: 0.94289064
• 摩尔折射率: 94.1485 cm^3
• 极化性: 31.936483 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.37
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7