2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-hydroxypropyl)acetamide

• ChemBase编号: 669131
• 分子式: C16H21ClFN3O3
• 平均质量: 357.8076432
• 单一同位素质量: 357.12554745
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCO)Cc1c(F)cccc1Cl
• Canonical SMILES: OCCCNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C16H21ClFN3O3/c17-12-3-1-4-13(18)11(12)10-21-7-6-20-16(24)14(21)9-15(23)19-5-2-8-22/h1,3-4,14,22H,2,5-10H2,(H,19,23)(H,20,24)
• InChIKey: VRLFEFDMSBCXPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-hydroxypropyl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-hydroxypropyl)acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(3-hydroxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.738777
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.010073751
• LogD (pH = 7.4): 0.096890554
• Log P: 0.09812453
• 摩尔折射率: 88.8623 cm^3
• 极化性: 34.23932 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.75
• LOG S: -2.48
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7