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

• ChemBase编号: 651495
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(n(c(nn1)C1CCN(CC1)C1CCOCC1)C1CC1)Cn1ncnc1
• Canonical SMILES: O1CCC(CC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1
• InChI: InChI=1S/C18H27N7O/c1-2-16(1)25-17(11-24-13-19-12-20-24)21-22-18(25)14-3-7-23(8-4-14)15-5-9-26-10-6-15/h12-16H,1-11H2
• InChIKey: JQNWSFZFEFIRPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-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-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
• 别名: 4-[4-cyclopropyl-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): -3.64038
• LogD (pH = 7.4): -2.2268724
• Log P: -0.30657864
• 摩尔折射率: 111.9965 cm^3
• 极化性: 37.39072 Å^3
• 极化表面积: 73.89 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: 1.13
• LOG S: -1.76
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 5