4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine

• ChemBase编号: 860846
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2cc(Cn3nccc3)ccc2)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H26N6/c1-24-16-21-23-20(24)13-17-6-10-25(11-7-17)14-18-4-2-5-19(12-18)15-26-9-3-8-22-26/h2-5,8-9,12,16-17H,6-7,10-11,13-15H2,1H3
• InChIKey: OWABZJPYEGGESE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3484244
• LogD (pH = 7.4): 0.29443145
• Log P: 1.7930986
• 摩尔折射率: 116.9964 cm^3
• 极化性: 39.387894 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.93
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6