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

• ChemBase编号: 863501
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cnccn1)C)Cc1cccc(c1)F
• InChI: InChI=1S/C19H22FN5O2/c1-24(13-16-11-21-5-6-22-16)18(26)10-17-19(27)23-7-8-25(17)12-14-3-2-4-15(20)9-14/h2-6,9,11,17H,7-8,10,12-13H2,1H3,(H,23,27)
• InChIKey: QGNFZFUTGWYFKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.073285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77755874
• LogD (pH = 7.4): -0.29304323
• Log P: -0.28150165
• 摩尔折射率: 97.5731 cm^3
• 极化性: 37.614986 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -0.26
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6