4-[2-(dimethylamino)benzoyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 364756
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C20H22FN3O2/c1-22(2)18-9-4-3-8-17(18)20(26)24-11-10-23(19(25)14-24)13-15-6-5-7-16(21)12-15/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: UWMGLUXEKOEIJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)benzoyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(dimethylamino)benzoyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-[2-(dimethylamino)benzoyl]-1-(3-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404158
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1929975
• LogD (pH = 7.4): 2.193321
• Log P: 2.193325
• 摩尔折射率: 99.9186 cm^3
• 极化性: 36.934444 Å^3
• 极化表面积: 43.86 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: 1.1
• LOG S: -2.73
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4