4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 368747
• 分子式: C29H26F3N3O2
• 平均质量: 505.5308496
• 单一同位素质量: 505.19771175
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C2Cc3c(C2)cccc3)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1cccc(c1)C(F)(F)F)N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H26F3N3O2/c30-29(31,32)22-8-3-5-19(15-22)18-35-27(36)24-9-4-10-25(26(24)28(35)37)34-13-11-33(12-14-34)23-16-20-6-1-2-7-21(20)17-23/h1-10,15,23H,11-14,16-18H2
• InChIKey: MZZBQEGSRLLUMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-[4-(2,3-dihydro-1H-inden-2-yl)-1-piperazinyl]-2-[3-(trifluoromethyl)benzyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8453374
• LogD (pH = 7.4): 4.615386
• Log P: 5.587374
• 摩尔折射率: 137.6239 cm^3
• 极化性: 50.074688 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.58
• LOG S: -7.04
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4