1-(cyclohexylmethyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 442867
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: c1(n(c(nn1)C1CCN(CC2CCCCC2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1Cn1ncnc1)C1CCN(CC1)CC1CCCCC1
• InChI: InChI=1S/C18H29N7/c1-23-17(12-25-14-19-13-20-25)21-22-18(23)16-7-9-24(10-8-16)11-15-5-3-2-4-6-15/h13-16H,2-12H2,1H3
• InChIKey: LIAQDIGEDMDROS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(cyclohexylmethyl)-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclohexylmethyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.049493
• LogD (pH = 7.4): -0.9398094
• Log P: 1.380954
• 摩尔折射率: 112.0548 cm^3
• 极化性: 37.400444 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 1.89
• LOG S: -2.31
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5