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

• ChemBase编号: 349286
• 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)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1nccn1Cc1nnc(n1C)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C18H28N6O/c1-14-19-7-10-24(14)13-17-20-21-18(22(17)2)15-3-8-23(9-4-15)16-5-11-25-12-6-16/h7,10,15-16H,3-6,8-9,11-13H2,1-2H3
• InChIKey: QGIVYQXHKUXVQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(oxan-4-yl)piperidine
• IUPAC传统名: 4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(oxan-4-yl)piperidine
• 别名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)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): -4.626808
• LogD (pH = 7.4): -2.4384089
• Log P: -0.2852128
• 摩尔折射率: 99.0 cm^3
• 极化性: 37.06753 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: 1.88
• LOG S: -2.31
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 4