4-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 498214
• 分子式: C17H21ClFN3O3
• 平均质量: 369.8183432
• 单一同位素质量: 369.12554745
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N1OCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCO1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C17H21ClFN3O3/c18-13-4-3-12(9-14(13)19)11-21-7-5-20-17(24)15(21)10-16(23)22-6-1-2-8-25-22/h3-4,9,15H,1-2,5-8,10-11H2,(H,20,24)
• InChIKey: UNHMGTKCAIAGND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(4-chloro-3-fluorobenzyl)-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.738323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4024553
• LogD (pH = 7.4): 1.5073202
• Log P: 1.5088433
• 摩尔折射率: 91.4925 cm^3
• 极化性: 35.441906 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -1.7
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4