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

• ChemBase编号: 471397
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: c1(cn(nc1)CC=C)CN1CC(CN2CCN(CC2)C)CCC1
• Canonical SMILES: C=CCn1ncc(c1)CN1CCCC(C1)CN1CCN(CC1)C
• InChI: InChI=1S/C18H31N5/c1-3-6-23-16-18(12-19-23)15-22-7-4-5-17(14-22)13-21-10-8-20(2)9-11-21/h3,12,16-17H,1,4-11,13-15H2,2H3
• InChIKey: VRJOLMWTHOSMDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9991794
• LogD (pH = 7.4): -0.72162414
• Log P: 1.4498357
• 摩尔折射率: 108.8872 cm^3
• 极化性: 37.65489 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -0.87
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6