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

• ChemBase编号: 746764
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2c(ccc(c2)C)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)Cc1cc(C)ccc1C)C
• InChI: InChI=1S/C21H31N5O/c1-15-6-7-16(2)18(12-15)13-20(27)26-10-8-17(9-11-26)21-23-22-19(25(21)5)14-24(3)4/h6-7,12,17H,8-11,13-14H2,1-5H3
• InChIKey: MHMZRNXCZHGAOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-methyl-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-methyl-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-methyl-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): 0.79143804
• LogD (pH = 7.4): 1.7789916
• Log P: 1.830331
• 摩尔折射率: 111.2379 cm^3
• 极化性: 41.563282 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.82
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5