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

• ChemBase编号: 500410
• 分子式: C19H25ClFN3O3
• 平均质量: 397.8715032
• 单一同位素质量: 397.15684758
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCOCC1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NCC1CCOCC1
• InChI: InChI=1S/C19H25ClFN3O3/c20-16-9-15(21)2-1-14(16)12-24-6-5-22-19(26)17(24)10-18(25)23-11-13-3-7-27-8-4-13/h1-2,9,13,17H,3-8,10-12H2,(H,22,26)(H,23,25)
• InChIKey: MXJXKKAIBJXDLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0239305
• LogD (pH = 7.4): 1.1482084
• Log P: 1.1500536
• 摩尔折射率: 100.9981 cm^3
• 极化性: 39.076202 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -1.38
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6