N-[(5-chloro-1H-indol-2-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 332291
• 分子式: C22H22ClFN4O2
• 平均质量: 428.8870832
• 单一同位素质量: 428.14153186
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1[nH]c2c(c1)cc(cc2)Cl)Cc1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCc1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C22H22ClFN4O2/c23-16-5-6-19-15(9-16)10-17(27-19)12-26-21(29)11-20-22(30)25-7-8-28(20)13-14-3-1-2-4-18(14)24/h1-6,9-10,20,27H,7-8,11-13H2,(H,25,30)(H,26,29)
• InChIKey: WJDCNFUGDJIRSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-indol-2-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(5-chloro-1H-indol-2-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(5-chloro-1H-indol-2-yl)methyl]-2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.422132
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0268133
• LogD (pH = 7.4): 2.4618435
• Log P: 2.471503
• 摩尔折射率: 113.2812 cm^3
• 极化性: 44.592625 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: 3.83
• LOG S: -3.45
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6