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

• ChemBase编号: 390911
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C2CCOCC2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)C1CCOCC1
• InChI: InChI=1S/C18H27N7O2/c1-2-25-16(11-24-13-19-12-20-24)21-22-17(25)14-3-7-23(8-4-14)18(26)15-5-9-27-10-6-15/h12-15H,2-11H2,1H3
• InChIKey: ITRXHVLACXXQGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7289877
• LogD (pH = 7.4): -0.7286258
• Log P: -0.7286212
• 摩尔折射率: 114.0803 cm^3
• 极化性: 37.91862 Å^3
• 极化表面积: 90.96 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: 6
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.72
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 5