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

• ChemBase编号: 861025
• 分子式: C25H22F3N3O3S
• 平均质量: 501.5206896
• 单一同位素质量: 501.13339724
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)Cc1cscc1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1Cc1ccsc1)N1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C25H22F3N3O3S/c26-25(27,28)34-19-6-4-17(5-7-19)14-29-9-11-30(12-10-29)21-3-1-2-20-22(21)24(33)31(23(20)32)15-18-8-13-35-16-18/h1-8,13,16H,9-12,14-15H2
• InChIKey: MTDVDGUUUOUETM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7211094
• LogD (pH = 7.4): 5.2727804
• Log P: 5.5327625
• 摩尔折射率: 124.0915 cm^3
• 极化性: 46.763535 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.44
• LOG S: -5.58
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6