2-{2-[4-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}piperidine

• ChemBase编号: 517148
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: c1(c2nnn(c2)CCC2NCCCC2)n(ncn1)C1CCCCC1
• Canonical SMILES: C1CCC(NC1)CCn1nnc(c1)c1ncnn1C1CCCCC1
• InChI: InChI=1S/C17H27N7/c1-2-7-15(8-3-1)24-17(19-13-20-24)16-12-23(22-21-16)11-9-14-6-4-5-10-18-14/h12-15,18H,1-11H2
• InChIKey: QKQKAQRZDJZMPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}piperidine
• IUPAC传统名: 2-{2-[4-(2-cyclohexyl-1,2,4-triazol-3-yl)-1,2,3-triazol-1-yl]ethyl}piperidine
• 别名: 2-{2-[4-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65589166
• LogD (pH = 7.4): -0.24025013
• Log P: 2.577151
• 摩尔折射率: 126.5417 cm^3
• 极化性: 36.32402 Å^3
• 极化表面积: 73.45 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5