2-[methyl(1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 698763
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(cn(nc1)CC=C)CN1CCC(CC1)N(CCO)C
• Canonical SMILES: OCCN(C1CCN(CC1)Cc1cnn(c1)CC=C)C
• InChI: InChI=1S/C15H26N4O/c1-3-6-19-13-14(11-16-19)12-18-7-4-15(5-8-18)17(2)9-10-20/h3,11,13,15,20H,1,4-10,12H2,2H3
• InChIKey: ATFOXFCTJRSJRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[methyl(1-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-4-yl)amino]ethanol
• 别名: 2-[{1-[(1-allyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9224799
• LogD (pH = 7.4): -2.0276022
• Log P: 0.41045657
• 摩尔折射率: 94.4102 cm^3
• 极化性: 31.93372 Å^3
• 极化表面积: 44.53 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: 0.47
• LOG S: -0.62
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7