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

• ChemBase编号: 820582
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)COc2ccc(cc2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)COc1ccc(cc1)C)CN(C)C
• InChI: InChI=1S/C21H31N5O2/c1-5-26-19(14-24(3)4)22-23-21(26)17-10-12-25(13-11-17)20(27)15-28-18-8-6-16(2)7-9-18/h6-9,17H,5,10-15H2,1-4H3
• InChIKey: SHLOBCBXNKBFEZ-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-(4-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(4-methylphenoxy)ethanone
• 别名: 1-(4-ethyl-5-{1-[(4-methylphenoxy)acetyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• Acid pKa: 16.586283
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3216885
• LogD (pH = 7.4): 1.3054689
• Log P: 1.3562813
• 摩尔折射率: 112.1855 cm^3
• 极化性: 42.32127 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.69
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7