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

• ChemBase编号: 594741
• 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)Cc2ccc(cc2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cc1ccc(cc1)C)CN(C)C
• InChI: InChI=1S/C21H31N5O/c1-5-26-19(15-24(3)4)22-23-21(26)18-10-12-25(13-11-18)20(27)14-17-8-6-16(2)7-9-17/h6-9,18H,5,10-15H2,1-4H3
• InChIKey: QPWZIKFREQQPSZ-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-methylphenyl)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-methylphenyl)ethanone
• 别名: 1-(4-ethyl-5-{1-[(4-methylphenyl)acetyl]piperidin-4-yl}-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): 0.6391247
• LogD (pH = 7.4): 1.6229051
• Log P: 1.6737175
• 摩尔折射率: 110.9453 cm^3
• 极化性: 41.640865 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: 2.33
• LOG S: -3.88
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6