1-[(2,6-dimethylphenyl)methyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 423879
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(cccc2C)C)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1c(C)cccc1C)Cn1cncn1
• InChI: InChI=1S/C20H27N7/c1-15-5-4-6-16(2)18(15)11-26-9-7-17(8-10-26)20-24-23-19(25(20)3)12-27-14-21-13-22-27/h4-6,13-14,17H,7-12H2,1-3H3
• InChIKey: QEQIIYPDXYPCCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-dimethylphenyl)methyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2,6-dimethylphenyl)methyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,6-dimethylbenzyl)-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): -1.3061596
• LogD (pH = 7.4): 0.1261421
• Log P: 2.0179865
• 摩尔折射率: 121.0048 cm^3
• 极化性: 40.194107 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: 1.65
• LOG S: -2.27
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5