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

• ChemBase编号: 704463
• 分子式: C24H26F2N4O2
• 平均质量: 440.4856464
• 单一同位素质量: 440.20238253
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)CC1N(Cc2c(c(F)ccc2)F)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1[nH]c2c(c1C)cccc2)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C24H26F2N4O2/c1-15-17-7-3-4-9-19(17)28-20(15)14-29(2)22(31)12-21-24(32)27-10-11-30(21)13-16-6-5-8-18(25)23(16)26/h3-9,21,28H,10-14H2,1-2H3,(H,27,32)
• InChIKey: DMILSPRMCDKGCM-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-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.998941
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5819788
• LogD (pH = 7.4): 2.7447264
• Log P: 2.7472577
• 摩尔折射率: 118.6307 cm^3
• 极化性: 45.98557 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: 3.66
• LOG S: -2.09
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6