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

• ChemBase编号: 398160
• 分子式: C24H28F2N4O2
• 平均质量: 442.5015264
• 单一同位素质量: 442.2180326
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1c2c(CC1)cccc2)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C24H28F2N4O2/c25-19-7-3-6-18(23(19)26)16-30-14-11-28-24(32)21(30)15-22(31)27-10-4-12-29-13-9-17-5-1-2-8-20(17)29/h1-3,5-8,21H,4,9-16H2,(H,27,31)(H,28,32)
• InChIKey: PMHUVKTUBPPYJH-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-[3-(2,3-dihydro-1H-indol-1-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.737754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.095438
• LogD (pH = 7.4): 2.2739587
• Log P: 2.276537
• 摩尔折射率: 119.8088 cm^3
• 极化性: 44.92502 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 4.09
• LOG S: -2.33
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8