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

• ChemBase编号: 582296
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCOc1ccccc1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CCOc1ccccc1)Cn1cccn1
• InChI: InChI=1S/C20H26N6O/c1-24-19(16-26-11-5-10-21-26)22-23-20(24)17-8-12-25(13-9-17)14-15-27-18-6-3-2-4-7-18/h2-7,10-11,17H,8-9,12-16H2,1H3
• InChIKey: FKICSFZBDWQBBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3081795
• LogD (pH = 7.4): 0.43694124
• Log P: 1.59724
• 摩尔折射率: 117.6879 cm^3
• 极化性: 40.06973 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.7
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7