4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-(5-methylhexan-2-yl)piperidine

• ChemBase编号: 384149
• 分子式: C19H34N4
• 平均质量: 318.50006
• 单一同位素质量: 318.27834711
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(CC1)C(CCC(C)C)C
• Canonical SMILES: CC(N1CCC(CC1)n1nnc(c1)C1CCCC1)CCC(C)C
• InChI: InChI=1S/C19H34N4/c1-15(2)8-9-16(3)22-12-10-18(11-13-22)23-14-19(20-21-23)17-6-4-5-7-17/h14-18H,4-13H2,1-3H3
• InChIKey: ADJPWUSZKISVHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-(5-methylhexan-2-yl)piperidine
• IUPAC传统名: 4-(4-cyclopentyl-1,2,3-triazol-1-yl)-1-(5-methylhexan-2-yl)piperidine
• 别名: 4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-(1,4-dimethylpentyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8755899
• LogD (pH = 7.4): 1.9051838
• 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.09
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6