2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide

• ChemBase编号: 650961
• 分子式: C23H23F3N4O2
• 平均质量: 444.4495296
• 单一同位素质量: 444.17731066
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F)C
• InChI: InChI=1S/C23H23F3N4O2/c1-29(13-17-10-15-9-16(24)5-6-19(15)28-17)21(31)11-20-23(32)27-7-8-30(20)12-14-3-2-4-18(25)22(14)26/h2-6,9-10,20,28H,7-8,11-13H2,1H3,(H,27,32)
• InChIKey: BVEZTHXNZSSIEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.871389
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2168686
• LogD (pH = 7.4): 2.3741071
• Log P: 2.3765383
• 摩尔折射率: 113.8059 cm^3
• 极化性: 43.93891 Å^3
• 极化表面积: 68.44 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: 3.52
• LOG S: -2.4
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6