1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(4-ethylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 708573
• 分子式: C21H31F2N3O
• 平均质量: 379.4871464
• 单一同位素质量: 379.24351907
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCCC(C1)CCc1ccc(cc1F)F
• InChI: InChI=1S/C21H31F2N3O/c1-2-24-10-12-25(13-11-24)16-21(27)26-9-3-4-17(15-26)5-6-18-7-8-19(22)14-20(18)23/h7-8,14,17H,2-6,9-13,15-16H2,1H3
• InChIKey: ZTUNZOWNVYRTQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(4-ethylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(4-ethylpiperazin-1-yl)ethanone
• 别名: 1-(2-{3-[2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.66498
• LogD (pH = 7.4): 2.4152386
• Log P: 3.036174
• 摩尔折射率: 104.8304 cm^3
• 极化性: 40.00638 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.24
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5