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

• ChemBase编号: 573203
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(c(nn(c1)CC=C)C)CNCCN1CC(O)CCC1
• Canonical SMILES: C=CCn1nc(c(c1)CNCCN1CCCC(C1)O)C
• InChI: InChI=1S/C15H26N4O/c1-3-7-19-11-14(13(2)17-19)10-16-6-9-18-8-4-5-15(20)12-18/h3,11,15-16,20H,1,4-10,12H2,2H3
• InChIKey: GPKNSOXKCAPTIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.886424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.102524
• LogD (pH = 7.4): -0.9211915
• Log P: 0.61618173
• 摩尔折射率: 93.4862 cm^3
• 极化性: 31.852814 Å^3
• 极化表面积: 53.32 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: 2
• Log P: 1.0
• LOG S: -1.07
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7