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

• ChemBase编号: 774958
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)CN(C)C)CC)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C)C
• InChI: InChI=1S/C19H30N6O2/c1-6-16-20-13(3)17(27-16)19(26)24-10-8-14(9-11-24)18-22-21-15(12-23(4)5)25(18)7-2/h14H,6-12H2,1-5H3
• InChIKey: PLPBHQVTIJMNKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -0.0030060413
• 摩尔折射率: 106.0987 cm^3
• 极化性: 39.216908 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0375994
• LogD (pH = 7.4): -0.053818405

Provided by Chembridge

• Log P: -0.56
• LOG S: -2.76
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0