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

• ChemBase编号: 414336
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2cc(F)ccc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cc1cccc(c1)F)CN(C)C
• InChI: InChI=1S/C20H28FN5O/c1-4-26-18(14-24(2)3)22-23-20(26)16-8-10-25(11-9-16)19(27)13-15-6-5-7-17(21)12-15/h5-7,12,16H,4,8-11,13-14H2,1-3H3
• InChIKey: RFGXSXJAUZMTDE-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-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(3-fluorophenyl)ethanone
• 别名: 1-(4-ethyl-5-{1-[(3-fluorophenyl)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): 0.26840526
• LogD (pH = 7.4): 1.2521857
• Log P: 1.3029981
• 摩尔折射率: 106.1205 cm^3
• 极化性: 39.544807 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: 1.92
• LOG S: -3.56
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6