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

• ChemBase编号: 681804
• 分子式: C23H27FN4O2
• 平均质量: 410.4844832
• 单一同位素质量: 410.21180434
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(N(CC2)C)cc1)Cc1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C23H27FN4O2/c1-27-10-8-17-12-16(6-7-20(17)27)14-26-22(29)13-21-23(30)25-9-11-28(21)15-18-4-2-3-5-19(18)24/h2-7,12,21H,8-11,13-15H2,1H3,(H,25,30)(H,26,29)
• InChIKey: SPNUXLHGFHGVQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.46301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5462834
• LogD (pH = 7.4): 1.987097
• Log P: 1.9966276
• 摩尔折射率: 115.2506 cm^3
• 极化性: 43.38458 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 3.38
• LOG S: -1.83
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6