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

• ChemBase编号: 754023
• 分子式: C25H24FN3O2S
• 平均质量: 449.5403632
• 单一同位素质量: 449.15732624
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(F)ccc2)CC1)C(c1sccc1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1cccs1)C
• InChI: InChI=1S/C25H24FN3O2S/c1-17(22-9-4-14-32-22)29-24(30)20-7-3-8-21(23(20)25(29)31)28-12-10-27(11-13-28)16-18-5-2-6-19(26)15-18/h2-9,14-15,17H,10-13,16H2,1H3
• InChIKey: XOAIWKKCURUBNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-[1-(thiophen-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(3-fluorobenzyl)-1-piperazinyl]-2-[1-(2-thienyl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.236796
• LogD (pH = 7.4): 4.6332693
• Log P: 4.793367
• 摩尔折射率: 125.4405 cm^3
• 极化性: 46.465897 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.86
• LOG S: -5.06
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5