2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 643195
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: C(=O)(N1CCN(C(=O)c2[nH]ccc2)CC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)C(=O)c1ccc[nH]1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H23FN4O2/c1-22(2)17(14-5-7-15(20)8-6-14)19(26)24-12-10-23(11-13-24)18(25)16-4-3-9-21-16/h3-9,17,21H,10-13H2,1-2H3
• InChIKey: PDFZTMRMDONHBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone
• 别名: 1-(4-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(1H-pyrrol-2-ylcarbonyl)-1-piperazinyl]ethanamine

理论计算性质

JChem

• Acid pKa: 13.757104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2514549
• LogD (pH = 7.4): 1.1522249
• Log P: 1.3157672
• 摩尔折射率: 97.8907 cm^3
• 极化性: 36.88729 Å^3
• 极化表面积: 59.65 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: 3
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.11
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4