1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]-2-(2-methoxyethyl)piperidine

• ChemBase编号: 459222
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(C(=O)N2C(CCOC)CCCC2)nnn(c1)CCC1CCCCC1
• Canonical SMILES: COCCC1CCCCN1C(=O)c1nnn(c1)CCC1CCCCC1
• InChI: InChI=1S/C19H32N4O2/c1-25-14-11-17-9-5-6-12-23(17)19(24)18-15-22(21-20-18)13-10-16-7-3-2-4-8-16/h15-17H,2-14H2,1H3
• InChIKey: UKTXLBJYZOQIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]-2-(2-methoxyethyl)piperidine
• IUPAC传统名: 1-[1-(2-cyclohexylethyl)-1,2,3-triazole-4-carbonyl]-2-(2-methoxyethyl)piperidine
• 别名: 1-{[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-(2-methoxyethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1080883
• LogD (pH = 7.4): 3.1080885
• Log P: 3.1080885
• 摩尔折射率: 109.9623 cm^3
• 极化性: 37.73571 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.16
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6