4-(4-butyl-1H-1,2,3-triazol-1-yl)-1-(3,3-dimethylcyclohexyl)piperidine

• ChemBase编号: 593730
• 分子式: C19H34N4
• 平均质量: 318.50006
• 单一同位素质量: 318.27834711
• SMILES: n1n(cc(n1)CCCC)C1CCN(C2CC(CCC2)(C)C)CC1
• Canonical SMILES: CCCCc1nnn(c1)C1CCN(CC1)C1CCCC(C1)(C)C
• InChI: InChI=1S/C19H34N4/c1-4-5-7-16-15-23(21-20-16)17-9-12-22(13-10-17)18-8-6-11-19(2,3)14-18/h15,17-18H,4-14H2,1-3H3
• InChIKey: NBFOEVOVYYTLQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-butyl-1H-1,2,3-triazol-1-yl)-1-(3,3-dimethylcyclohexyl)piperidine
• IUPAC传统名: 4-(4-butyl-1,2,3-triazol-1-yl)-1-(3,3-dimethylcyclohexyl)piperidine
• 别名: 4-(4-butyl-1H-1,2,3-triazol-1-yl)-1-(3,3-dimethylcyclohexyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6708255
• LogD (pH = 7.4): 1.2885916
• Log P: 4.154416
• 摩尔折射率: 107.2278 cm^3
• 极化性: 37.484554 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.19
• LOG S: -4.1
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8