N-[(2-fluorophenyl)methyl]-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 577338
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(F)cccc1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1ccccc1F
• InChI: InChI=1S/C22H26FN3O3/c1-15-11-16(7-8-20(15)29-2)14-26-10-9-24-22(28)19(26)12-21(27)25-13-17-5-3-4-6-18(17)23/h3-8,11,19H,9-10,12-14H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: JCDDTFIXTUCLDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.338485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3647321
• LogD (pH = 7.4): 2.1731741
• Log P: 2.2044454
• 摩尔折射率: 109.0168 cm^3
• 极化性: 41.81827 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.38
• LOG S: -2.5
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6