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

• ChemBase编号: 345778
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(n(c(nn1)C1CCN(CC1)C1CCOCC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1Cn1ncnc1)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C16H25N7O/c1-21-15(10-23-12-17-11-18-23)19-20-16(21)13-2-6-22(7-3-13)14-4-8-24-9-5-14/h11-14H,2-10H2,1H3
• InChIKey: WVJMVEJMNGLPPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.107347
• LogD (pH = 7.4): -2.6965532
• Log P: -0.7721432
• 摩尔折射率: 104.7853 cm^3
• 极化性: 34.44103 Å^3
• 极化表面积: 73.89 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: 6
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.59
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 4