2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 559184
• 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)NCc1nc(ccc1)C)Cc1c(Cl)cccc1F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCc1cccc(n1)C
• InChI: InChI=1S/C20H22ClFN4O2/c1-13-4-2-5-14(25-13)11-24-19(27)10-18-20(28)23-8-9-26(18)12-15-16(21)6-3-7-17(15)22/h2-7,18H,8-12H2,1H3,(H,23,28)(H,24,27)
• InChIKey: HJJGXKQYVCXJRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.554325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.279128
• LogD (pH = 7.4): 1.4455546
• Log P: 1.4479096
• 摩尔折射率: 104.2296 cm^3
• 极化性: 40.32205 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: 2.68
• LOG S: -2.63
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6