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

• ChemBase编号: 426857
• 分子式: C24H27FN4O3
• 平均质量: 438.4945832
• 单一同位素质量: 438.20671896
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCn1ccc2c1cccc2)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C24H27FN4O3/c1-32-19-7-6-18(20(25)14-19)16-29-13-10-27-24(31)22(29)15-23(30)26-9-12-28-11-8-17-4-2-3-5-21(17)28/h2-8,11,14,22H,9-10,12-13,15-16H2,1H3,(H,26,30)(H,27,31)
• InChIKey: NWFZKAYGTHRESR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3200865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8625976
• LogD (pH = 7.4): 2.0869436
• Log P: 2.0907097
• 摩尔折射率: 119.4352 cm^3
• 极化性: 47.07787 Å^3
• 极化表面积: 75.6 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: 5
• 质子供体: 2
• Log P: 3.88
• LOG S: -3.09
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7