4-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one

• ChemBase编号: 429314
• 分子式: C19H26ClFN4O2
• 平均质量: 396.8867432
• 单一同位素质量: 396.17283199
• SMILES: C1(C(=O)N2CCN(c3cc(c(cc3)F)Cl)CC2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCN(CC1)c1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C19H26ClFN4O2/c1-22(2)5-6-25-13-14(11-18(25)26)19(27)24-9-7-23(8-10-24)15-3-4-17(21)16(20)12-15/h3-4,12,14H,5-11,13H2,1-2H3
• InChIKey: PGVKTXULVBEIJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
• 别名: 4-{[4-(3-chloro-4-fluorophenyl)-1-piperazinyl]carbonyl}-1-[2-(dimethylamino)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6879376
• LogD (pH = 7.4): 0.06739733
• Log P: 1.1667591
• 摩尔折射率: 104.445 cm^3
• 极化性: 39.52518 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.34
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5