N-[2-(2-chlorophenyl)ethyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 564448
• 分子式: C22H25ClFN3O3
• 平均质量: 433.9036032
• 单一同位素质量: 433.15684758
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c(Cl)cccc1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C22H25ClFN3O3/c1-30-17-7-6-16(19(24)12-17)14-27-11-10-26-22(29)20(27)13-21(28)25-9-8-15-4-2-3-5-18(15)23/h2-7,12,20H,8-11,13-14H2,1H3,(H,25,28)(H,26,29)
• InChIKey: KFESRCLXOGAZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)ethyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(2-chlorophenyl)ethyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(2-chlorophenyl)ethyl]-2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.632933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3556094
• LogD (pH = 7.4): 2.5799477
• Log P: 2.5837297
• 摩尔折射率: 113.5354 cm^3
• 极化性: 43.797615 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.91
• LOG S: -2.81
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7