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

• ChemBase编号: 694916
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(c(nn(c1)CCN1CCC(CC1)O)C)CN1CCN(CC1)CC=C
• Canonical SMILES: C=CCN1CCN(CC1)Cc1cn(nc1C)CCN1CCC(CC1)O
• InChI: InChI=1S/C19H33N5O/c1-3-6-21-9-11-23(12-10-21)15-18-16-24(20-17(18)2)14-13-22-7-4-19(25)5-8-22/h3,16,19,25H,1,4-15H2,2H3
• InChIKey: CQEGSLKEZXXCQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.586063
• LogD (pH = 7.4): -1.0722003
• Log P: 0.38894632
• 摩尔折射率: 115.0518 cm^3
• 极化性: 39.939415 Å^3
• 极化表面积: 47.77 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.26
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 7