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

• ChemBase编号: 512942
• 分子式: C20H22ClFN4O2
• 平均质量: 404.8656832
• 单一同位素质量: 404.14153186
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(cncc1)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NCc1ccncc1C
• InChI: InChI=1S/C20H22ClFN4O2/c1-13-10-23-5-4-14(13)11-25-19(27)9-18-20(28)24-6-7-26(18)12-15-2-3-16(22)8-17(15)21/h2-5,8,10,18H,6-7,9,11-12H2,1H3,(H,24,28)(H,25,27)
• InChIKey: QMICICYCSLGSJA-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-[(3-methylpyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-4-yl)methyl]acetamide
• 别名: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.6975155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3456743
• LogD (pH = 7.4): 1.741264
• Log P: 1.7484889
• 摩尔折射率: 105.2015 cm^3
• 极化性: 40.32107 Å^3
• 极化表面积: 74.33 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: 2.63
• LOG S: -1.61
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6