4-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-1-[(3-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 751039
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H24FN3O2/c1-4-24-14(2)10-18(15(24)3)20(26)23-9-8-22(19(25)13-23)12-16-6-5-7-17(21)11-16/h5-7,10-11H,4,8-9,12-13H2,1-3H3
• InChIKey: ZQHOAZWEMZSOQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404158
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1447718
• LogD (pH = 7.4): 2.144772
• Log P: 2.144772
• 摩尔折射率: 100.1935 cm^3
• 极化性: 36.963295 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.19
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4