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

• ChemBase编号: 583916
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1[nH]c2c(c1)cccc2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23FN4O2/c23-17-7-5-15(6-8-17)14-27-10-9-24-22(29)20(27)12-21(28)25-13-18-11-16-3-1-2-4-19(16)26-18/h1-8,11,20,26H,9-10,12-14H2,(H,24,29)(H,25,28)
• InChIKey: PLFFYPIDKCQXTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.505478
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2980973
• LogD (pH = 7.4): 1.852867
• Log P: 1.8674583
• 摩尔折射率: 108.4764 cm^3
• 极化性: 42.713364 Å^3
• 极化表面积: 77.23 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: 3
• 质子供体: 3
• Log P: 2.95
• LOG S: -2.77
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6