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

• ChemBase编号: 663856
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCOCC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C1CCOCC1)Cn1cncc1
• InChI: InChI=1S/C17H26N6O/c1-21-16(12-22-9-6-18-13-22)19-20-17(21)14-2-7-23(8-3-14)15-4-10-24-11-5-15/h6,9,13-15H,2-5,7-8,10-12H2,1H3
• InChIKey: UEUXOBSLERKOMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
• IUPAC传统名: 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
• 别名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -4.270335
• LogD (pH = 7.4): -2.4004755
• Log P: -0.40827754
• 摩尔折射率: 94.5593 cm^3
• 极化性: 35.306164 Å^3
• 极化表面积: 61.0 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: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.14
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 4