4-[(2-chloro-6-fluorophenyl)methyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 500412
• 分子式: C17H21ClFN3O2
• 平均质量: 353.8189432
• 单一同位素质量: 353.13063283
• SMILES: N1(C(CC(=O)N2CCCC2)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: O=C(N1CCCC1)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H21ClFN3O2/c18-13-4-3-5-14(19)12(13)11-22-9-6-20-17(24)15(22)10-16(23)21-7-1-2-8-21/h3-5,15H,1-2,6-11H2,(H,20,24)
• InChIKey: CVGGMTYSXAOYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-6-fluorophenyl)methyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(2-chloro-6-fluorophenyl)methyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(2-chloro-6-fluorobenzyl)-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.7932625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2593026
• LogD (pH = 7.4): 1.3563448
• Log P: 1.3577403
• 摩尔折射率: 90.1423 cm^3
• 极化性: 34.683445 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: 0.36
• LOG S: -2.09
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4