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

• ChemBase编号: 757910
• 分子式: C20H29FN4O2
• 平均质量: 376.4682632
• 单一同位素质量: 376.22745441
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N(CCN1CCCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCN1CCCC1)C)Cc1ccccc1F
• InChI: InChI=1S/C20H29FN4O2/c1-23(12-13-24-9-4-5-10-24)19(26)14-18-20(27)22-8-11-25(18)15-16-6-2-3-7-17(16)21/h2-3,6-7,18H,4-5,8-15H2,1H3,(H,22,27)
• InChIKey: UXPSMSFOQLNLOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.535616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.692629
• LogD (pH = 7.4): -0.5620041
• Log P: 0.7723402
• 摩尔折射率: 103.3566 cm^3
• 极化性: 39.791977 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 2.79
• LOG S: -0.01
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7