N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)piperidin-4-amine

• ChemBase编号: 542787
• 分子式: C18H34N4
• 平均质量: 306.48936
• 单一同位素质量: 306.27834711
• SMILES: c1(c(n(nc1C)CCC)C)CNC1CCN(CC1)CC(C)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC1CCN(CC1)CC(C)C)C
• InChI: InChI=1S/C18H34N4/c1-6-9-22-16(5)18(15(4)20-22)12-19-17-7-10-21(11-8-17)13-14(2)3/h14,17,19H,6-13H2,1-5H3
• InChIKey: UJRMMUGWESZFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)piperidin-4-amine
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-(2-methylpropyl)piperidin-4-amine
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-isobutylpiperidin-4-amine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.8865387
• LogD (pH = 7.4): -0.57205486
• Log P: 2.440826
• 摩尔折射率: 106.4185 cm^3
• 极化性: 36.859974 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 3.46
• LOG S: -3.38
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3