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

• ChemBase编号: 724557
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCOCC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C1CCOCC1)Cn1cncc1
• InChI: InChI=1S/C18H28N6O/c1-2-24-17(13-22-10-7-19-14-22)20-21-18(24)15-3-8-23(9-4-15)16-5-11-25-12-6-16/h7,10,14-16H,2-6,8-9,11-13H2,1H3
• InChIKey: HWBDGMOALYCCOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9128833
• LogD (pH = 7.4): -2.0417767
• Log P: -0.051469583
• 摩尔折射率: 99.3079 cm^3
• 极化性: 37.143574 Å^3
• 极化表面积: 61.0 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: 2.33
• LOG S: -2.69
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 5