N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-(2-methylpropyl)piperidin-4-amine

• ChemBase编号: 509623
• 分子式: C14H27N5
• 平均质量: 265.39768
• 单一同位素质量: 265.22664589
• SMILES: c1(n(cnn1)C)C(NC1CCN(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCC(CC1)NC(c1nncn1C)C)C
• InChI: InChI=1S/C14H27N5/c1-11(2)9-19-7-5-13(6-8-19)16-12(3)14-17-15-10-18(14)4/h10-13,16H,5-9H2,1-4H3
• InChIKey: BAVPTOFGTQLWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-(2-methylpropyl)piperidin-4-amine
• IUPAC传统名: N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-methylpropyl)piperidin-4-amine
• 别名: 1-isobutyl-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.18
• 极化表面积: 45.98 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5791318
• LogD (pH = 7.4): -1.9223876
• Log P: 0.589389
• 摩尔折射率: 80.3899 cm^3
• 极化性: 30.603533 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5