1-(2,2-dimethylpropyl)-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 611244
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(nnn(c1)C1CCN(CC(C)(C)C)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)CC(C)(C)C)N1CCCCC1
• InChI: InChI=1S/C18H31N5O/c1-18(2,3)14-21-11-7-15(8-12-21)23-13-16(19-20-23)17(24)22-9-5-4-6-10-22/h13,15H,4-12,14H2,1-3H3
• InChIKey: HMTYBZAVVHVKSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-(2,2-dimethylpropyl)-4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-(2,2-dimethylpropyl)-4-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1566695
• LogD (pH = 7.4): 0.19665657
• Log P: 2.2035491
• 摩尔折射率: 107.5536 cm^3
• 极化性: 36.71871 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.78
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4