2-(4-{[methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amino]methyl}piperidin-1-yl)ethan-1-ol

• ChemBase编号: 818144
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(c(nn(c1)CC=C)C)CN(CC1CCN(CC1)CCO)C
• Canonical SMILES: OCCN1CCC(CC1)CN(Cc1cn(nc1C)CC=C)C
• InChI: InChI=1S/C17H30N4O/c1-4-7-21-14-17(15(2)18-21)13-19(3)12-16-5-8-20(9-6-16)10-11-22/h4,14,16,22H,1,5-13H2,2-3H3
• InChIKey: FWMWXTZAOFRDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amino]methyl}piperidin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[methyl({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amino]methyl}piperidin-1-yl)ethanol
• 别名: 2-(4-{[[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}piperidin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.4202847
• LogD (pH = 7.4): -2.2620926
• Log P: 1.0024275
• 摩尔折射率: 103.8197 cm^3
• 极化性: 35.539394 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -1.33
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8