4-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-(3-fluorophenyl)piperazin-2-one

• ChemBase编号: 541927
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2cc(F)ccc2)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C19H20FN3O3/c1-10-15(11(2)22-16(10)12(3)24)19(26)23-8-7-21-18(25)17(23)13-5-4-6-14(20)9-13/h4-6,9,17,22H,7-8H2,1-3H3,(H,21,25)
• InChIKey: HOEGQLOQSUKMNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-(3-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-(3-fluorophenyl)piperazin-2-one
• 别名: 4-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-(3-fluorophenyl)piperazin-2-one

理论计算性质

Provided by Chembridge

• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.74

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.361356
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3440768
• LogD (pH = 7.4): 1.3440727
• Log P: 1.3440769
• 摩尔折射率: 95.5686 cm^3
• 极化性: 35.308838 Å^3
• 极化表面积: 82.27 Å^2