({5-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 443674
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(onc2C)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C17H26N6O2/c1-11-15(12(2)25-20-11)17(24)23-8-6-13(7-9-23)16-19-18-14(22(16)5)10-21(3)4/h13H,6-10H2,1-5H3
• InChIKey: FIKTVCIMMAKXCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(5-{1-[(3,5-dimethylisoxazol-4-yl)carbonyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5201024
• LogD (pH = 7.4): -0.5325398
• Log P: -0.48120037
• 摩尔折射率: 98.2873 cm^3
• 极化性: 35.5479 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: -0.88
• LOG S: -2.29
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4