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

• ChemBase编号: 621406
• 分子式: C20H27FN4O3
• 平均质量: 390.4517832
• 单一同位素质量: 390.20671896
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1C(=O)CCCC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCCN1CCCCC1=O
• InChI: InChI=1S/C20H27FN4O3/c21-16-6-4-15(5-7-16)14-25-12-9-23-20(28)17(25)13-18(26)22-8-11-24-10-2-1-3-19(24)27/h4-7,17H,1-3,8-14H2,(H,22,26)(H,23,28)
• InChIKey: IDLYSSYKRYGECN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.328392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4830944
• LogD (pH = 7.4): 0.028673248
• Log P: 0.04133261
• 摩尔折射率: 102.6864 cm^3
• 极化性: 39.52335 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.79
• LOG S: -0.79
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7