1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-2-(2,3,4-trifluorophenyl)ethan-1-one

• ChemBase编号: 598127
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: N1(C(=O)Cc2c(c(c(cc2)F)F)F)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C17H23F3N2O/c1-4-13-10-21(7-8-22(13)11(2)3)15(23)9-12-5-6-14(18)17(20)16(12)19/h5-6,11,13H,4,7-10H2,1-3H3
• InChIKey: HNGAWGBHOCNLFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-2-(2,3,4-trifluorophenyl)ethan-1-one
• IUPAC传统名: 1-(3-ethyl-4-isopropylpiperazin-1-yl)-2-(2,3,4-trifluorophenyl)ethanone
• 别名: 2-ethyl-1-isopropyl-4-[(2,3,4-trifluorophenyl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.65033334
• LogD (pH = 7.4): 2.4236188
• Log P: 3.2391095
• 摩尔折射率: 83.7907 cm^3
• 极化性: 31.666115 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.36
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4