2-(dimethyl-1,2-oxazol-4-yl)-1-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 826305
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2c(onc2C)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)Cc1c(C)noc1C)C
• InChI: InChI=1S/C18H28N6O2/c1-12-15(13(2)26-21-12)10-17(25)24-8-6-14(7-9-24)18-20-19-16(23(18)5)11-22(3)4/h14H,6-11H2,1-5H3
• InChIKey: QEAYIVDBJWDKFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 1-(5-{1-[(3,5-dimethylisoxazol-4-yl)acetyl]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): -1.5399753
• LogD (pH = 7.4): -0.5523749
• Log P: -0.501035
• 摩尔折射率: 102.3387 cm^3
• 极化性: 37.58187 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: 0.12
• LOG S: -3.24
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5