4-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase编号: 665801
• 分子式: C18H23ClFN3O2
• 平均质量: 367.8455232
• 单一同位素质量: 367.14628289
• SMILES: N1(C(=O)CC(C(=O)N2CCN(c3cc(c(cc3)F)Cl)CC2)C1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)N1CCN(CC1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H23ClFN3O2/c1-12(2)23-11-13(9-17(23)24)18(25)22-7-5-21(6-8-22)14-3-4-16(20)15(19)10-14/h3-4,10,12-13H,5-9,11H2,1-2H3
• InChIKey: YNMKBBJLDWZCTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9214764
• LogD (pH = 7.4): 1.9214973
• Log P: 1.9214976
• 摩尔折射率: 95.5933 cm^3
• 极化性: 36.166977 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.74
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3