2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 434164
• 分子式: C19H24FN5O3
• 平均质量: 389.4239632
• 单一同位素质量: 389.18631787
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCn1nccc1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCn1cccn1
• InChI: InChI=1S/C19H24FN5O3/c1-28-15-4-3-14(16(20)11-15)13-24-9-6-22-19(27)17(24)12-18(26)21-7-10-25-8-2-5-23-25/h2-5,8,11,17H,6-7,9-10,12-13H2,1H3,(H,21,26)(H,22,27)
• InChIKey: DLHZUBDFZUPTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.022454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.032115202
• LogD (pH = 7.4): 0.19235982
• Log P: 0.19613178
• 摩尔折射率: 112.3554 cm^3
• 极化性: 38.77106 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.68
• LOG S: -1.44
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7