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

• ChemBase编号: 654534
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(nc(oc1C)C)C(=O)N1CCC(c2n(c(nn2)CN(C)C)CC)CC1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1nc(oc1C)C)CN(C)C
• InChI: InChI=1S/C18H28N6O2/c1-6-24-15(11-22(4)5)20-21-17(24)14-7-9-23(10-8-14)18(25)16-12(2)26-13(3)19-16/h14H,6-11H2,1-5H3
• InChIKey: QHFGKIBONTYLDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(dimethyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(dimethyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(5-{1-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]piperidin-4-yl}-4-ethyl-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): -1.2040944
• LogD (pH = 7.4): -0.22031389
• Log P: -0.16950153
• 摩尔折射率: 101.7805 cm^3
• 极化性: 37.384068 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.09
• LOG S: -2.21
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5