1-cyclohexyl-4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)piperazine

• ChemBase编号: 505949
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C19H31N5O/c25-19(18-15-24(21-20-18)17-9-5-2-6-10-17)23-13-11-22(12-14-23)16-7-3-1-4-8-16/h15-17H,1-14H2
• InChIKey: BNVFHMFPHBWERJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)piperazine
• IUPAC传统名: 1-cyclohexyl-4-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)piperazine
• 别名: 1-cyclohexyl-4-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.84916985
• LogD (pH = 7.4): 2.585344
• Log P: 3.1497335
• 摩尔折射率: 109.8967 cm^3
• 极化性: 37.83315 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.64
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3