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

• ChemBase编号: 663580
• 分子式: C20H26ClFN4O3
• 平均质量: 424.8968432
• 单一同位素质量: 424.16774661
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1C(=O)CCC1)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCCN1CCCC1=O
• InChI: InChI=1S/C20H26ClFN4O3/c21-15-4-1-5-16(22)14(15)13-26-11-8-24-20(29)17(26)12-18(27)23-7-3-10-25-9-2-6-19(25)28/h1,4-5,17H,2-3,6-13H2,(H,23,27)(H,24,29)
• InChIKey: LCZWPLHEMGIYSG-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-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.7527895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17271776
• LogD (pH = 7.4): 0.25953475
• Log P: 0.26076835
• 摩尔折射率: 107.7556 cm^3
• 极化性: 41.454475 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -0.73
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 8