4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-1-(4-methylpentan-2-yl)piperidine

• ChemBase编号: 607135
• 分子式: C19H34N4
• 平均质量: 318.50006
• 单一同位素质量: 318.27834711
• SMILES: n1n(cc(n1)C1CCCCC1)C1CCN(C(CC(C)C)C)CC1
• Canonical SMILES: CC(N1CCC(CC1)n1nnc(c1)C1CCCCC1)CC(C)C
• InChI: InChI=1S/C19H34N4/c1-15(2)13-16(3)22-11-9-18(10-12-22)23-14-19(20-21-23)17-7-5-4-6-8-17/h14-18H,4-13H2,1-3H3
• InChIKey: NEEBMHPHSICISK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8603718
• LogD (pH = 7.4): 1.7779412
• Log P: 4.3194017
• 摩尔折射率: 107.4042 cm^3
• 极化性: 37.483917 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: 4.21
• LOG S: -4.11
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8