[2-(1-cyclopentylpiperidin-4-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 357230
• 分子式: C20H34N4
• 平均质量: 330.51076
• 单一同位素质量: 330.27834711
• SMILES: c1(c(nn(c1)CC=C)C)CNCCC1CCN(CC1)C1CCCC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H34N4/c1-3-12-24-16-19(17(2)22-24)15-21-11-8-18-9-13-23(14-10-18)20-6-4-5-7-20/h3,16,18,20-21H,1,4-15H2,2H3
• InChIKey: FVPJUEIIEUAROA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1-cyclopentylpiperidin-4-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(1-cyclopentylpiperidin-4-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(1-cyclopentylpiperidin-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.5156763
• LogD (pH = 7.4): -1.4791449
• Log P: 3.0307984
• 摩尔折射率: 113.3239 cm^3
• 极化性: 39.7406 Å^3
• 极化表面积: 33.09 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.19
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 8