2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-hydroxypropyl)acetamide

• ChemBase编号: 331790
• 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)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: OCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C16H21ClFN3O3/c17-12-3-2-11(8-13(12)18)10-21-6-5-20-16(24)14(21)9-15(23)19-4-1-7-22/h2-3,8,14,22H,1,4-7,9-10H2,(H,19,23)(H,20,24)
• InChIKey: JNEBKIIEMFJZOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-hydroxypropyl)acetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-hydroxypropyl)acetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(3-hydroxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.736408
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.02459403
• LogD (pH = 7.4): 0.09633362
• Log P: 0.09812453
• 摩尔折射率: 88.8623 cm^3
• 极化性: 34.257378 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: -0.2
• LOG S: -2.95
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7