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

• ChemBase编号: 404990
• 分子式: C22H25ClFN3O4
• 平均质量: 449.9030032
• 单一同位素质量: 449.1517622
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(c(OC)ccc1)OC)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: COc1cccc(c1OC)CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C22H25ClFN3O4/c1-30-19-5-3-4-14(21(19)31-2)12-26-20(28)11-18-22(29)25-8-9-27(18)13-15-6-7-16(24)10-17(15)23/h3-7,10,18H,8-9,11-13H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: BHGMHVDMQFOYRW-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-[(2,3-dimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2,3-dimethoxyphenyl)methyl]acetamide
• 别名: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2,3-dimethoxybenzyl)acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.479014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0156198
• LogD (pH = 7.4): 2.1356163
• Log P: 2.1373973
• 摩尔折射率: 115.2436 cm^3
• 极化性: 44.516697 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.33
• LOG S: -1.58
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6