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

• ChemBase编号: 729445
• 分子式: C20H25ClFN5O2
• 平均质量: 421.8962032
• 单一同位素质量: 421.16808097
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1cnn(c1)C)C)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C20H25ClFN5O2/c1-25(7-5-15-11-24-26(2)12-15)19(28)10-18-20(29)23-6-8-27(18)13-14-3-4-16(21)17(22)9-14/h3-4,9,11-12,18H,5-8,10,13H2,1-2H3,(H,23,29)
• InChIKey: TWOAXGKYVDOFGP-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-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.698178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.248323
• LogD (pH = 7.4): 1.3907714
• Log P: 1.3929372
• 摩尔折射率: 120.8723 cm^3
• 极化性: 41.752968 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.51
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7