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

• ChemBase编号: 631691
• 分子式: C18H21ClFN5O2
• 平均质量: 393.8430432
• 单一同位素质量: 393.13678084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)C)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)NCc1cnn(c1)C
• InChI: InChI=1S/C18H21ClFN5O2/c1-24-10-13(9-23-24)8-22-17(26)7-16-18(27)21-4-5-25(16)11-12-2-3-14(19)15(20)6-12/h2-3,6,9-10,16H,4-5,7-8,11H2,1H3,(H,21,27)(H,22,26)
• InChIKey: RFYDQGJOQGAVCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.522606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.765242
• LogD (pH = 7.4): 0.87892663
• Log P: 0.8806
• 摩尔折射率: 111.2206 cm^3
• 极化性: 38.095013 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.79
• LOG S: -2.4
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6