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

• ChemBase编号: 857825
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: c1(n(c(nn1)C1CCN(CC1)C1CCCCCCC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1Cn1ncnc1)C1CCN(CC1)C1CCCCCCC1
• InChI: InChI=1S/C19H31N7/c1-24-18(13-26-15-20-14-21-26)22-23-19(24)16-9-11-25(12-10-16)17-7-5-3-2-4-6-8-17/h14-17H,2-13H2,1H3
• InChIKey: YCIGUZBPAVBTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclooctyl-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclooctyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-cyclooctyl-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): -1.5051285
• LogD (pH = 7.4): -0.5922257
• Log P: 1.9550786
• 摩尔折射率: 116.526 cm^3
• 极化性: 39.23959 Å^3
• 极化表面积: 64.66 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: 2.49
• LOG S: -2.92
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4