2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-(2-fluorophenyl)ethan-1-one

• ChemBase编号: 474980
• 分子式: C21H33FN4O
• 平均质量: 376.5113232
• 单一同位素质量: 376.26383992
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCC(N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)C(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C21H33FN4O/c1-4-24-13-15-25(16-14-24)17-9-11-26(12-10-17)21(27)20(23(2)3)18-7-5-6-8-19(18)22/h5-8,17,20H,4,9-16H2,1-3H3
• InChIKey: VSSJAWIUQHNFQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-(2-fluorophenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone
• 别名: 2-[4-(4-ethyl-1-piperazinyl)-1-piperidinyl]-1-(2-fluorophenyl)-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3190129
• LogD (pH = 7.4): 0.20931107
• Log P: 1.6184273
• 摩尔折射率: 108.5124 cm^3
• 极化性: 41.926796 Å^3
• 极化表面积: 30.03 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: 2.01
• LOG S: -3.66
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5