2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 376381
• 分子式: C17H26FN3O2
• 平均质量: 323.4056432
• 单一同位素质量: 323.20090531
• SMILES: C(=O)(N1CCN(CC1)CCOC)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: COCCN1CCN(CC1)C(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C17H26FN3O2/c1-19(2)16(14-5-4-6-15(18)13-14)17(22)21-9-7-20(8-10-21)11-12-23-3/h4-6,13,16H,7-12H2,1-3H3
• InChIKey: AFXSUFMNXURTHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
• 别名: 1-(3-fluorophenyl)-2-[4-(2-methoxyethyl)-1-piperazinyl]-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): -1.3278397
• LogD (pH = 7.4): 0.9685307
• Log P: 1.1878377
• 摩尔折射率: 89.3562 cm^3
• 极化性: 34.46969 Å^3
• 极化表面积: 36.02 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: 1.45
• LOG S: -2.8
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6