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

• ChemBase编号: 338732
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C2CCOCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C1CCOCC1)Cn1cncc1
• InChI: InChI=1S/C17H26N6O/c1-21-16(12-22-8-6-18-13-22)19-20-17(21)14-3-2-7-23(11-14)15-4-9-24-10-5-15/h6,8,13-15H,2-5,7,9-12H2,1H3
• InChIKey: UZKZFEJOBZQUNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
• 别名: 3-[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): -4.097642
• LogD (pH = 7.4): -2.1966226
• Log P: -0.2523701
• 摩尔折射率: 94.4053 cm^3
• 极化性: 35.305878 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: 1.85
• LOG S: -2.18
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 4