2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(morpholin-4-yl)ethyl]acetamide

• ChemBase编号: 585512
• 分子式: C19H26ClFN4O3
• 平均质量: 412.8861432
• 单一同位素质量: 412.16774661
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1CCOCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCN1CCOCC1
• InChI: InChI=1S/C19H26ClFN4O3/c20-15-2-1-3-16(21)14(15)13-25-7-5-23-19(27)17(25)12-18(26)22-4-6-24-8-10-28-11-9-24/h1-3,17H,4-13H2,(H,22,26)(H,23,27)
• InChIKey: DHNXEKGRYCWOTB-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-[2-(morpholin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(morpholin-4-yl)ethyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(4-morpholinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.7958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35472932
• LogD (pH = 7.4): 0.49939674
• Log P: 0.52841085
• 摩尔折射率: 104.7982 cm^3
• 极化性: 40.60533 Å^3
• 极化表面积: 73.91 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: 5
• 质子供体: 2
• Log P: 2.36
• LOG S: -0.13
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7