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

• ChemBase编号: 757657
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: N1(C(=O)c2cc(CN(C)C)ccc2)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)N1CCNC(=O)C1c1cccc(c1)F)C
• InChI: InChI=1S/C20H22FN3O2/c1-23(2)13-14-5-3-7-16(11-14)20(26)24-10-9-22-19(25)18(24)15-6-4-8-17(21)12-15/h3-8,11-12,18H,9-10,13H2,1-2H3,(H,22,25)
• InChIKey: CYJYHKSBEDQBNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.043048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6882229
• LogD (pH = 7.4): 1.0843303
• Log P: 2.0149581
• 摩尔折射率: 98.8813 cm^3
• 极化性: 37.305763 Å^3
• 极化表面积: 52.65 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: -0.03
• LOG S: -3.08
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4