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

• ChemBase编号: 398238
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2c(ccc(c2)C)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cc1cc(C)ccc1C)CN(C)C
• InChI: InChI=1S/C22H33N5O/c1-6-27-20(15-25(4)5)23-24-22(27)18-9-11-26(12-10-18)21(28)14-19-13-16(2)7-8-17(19)3/h7-8,13,18H,6,9-12,14-15H2,1-5H3
• InChIKey: CNWUVRQIUGNKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(2,5-dimethylphenyl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
• 别名: 1-(5-{1-[(2,5-dimethylphenyl)acetyl]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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.152546
• LogD (pH = 7.4): 2.1363266
• Log P: 2.1871388
• 摩尔折射率: 115.9865 cm^3
• 极化性: 43.405457 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.38
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6