2-[(3-fluorophenyl)methyl]-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 690795
• 分子式: C25H22FN3O3S
• 平均质量: 463.5238832
• 单一同位素质量: 463.1365908
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2sc(cc2)C)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)cccc2N1CCN(CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C25H22FN3O3S/c1-16-8-9-21(33-16)24(31)28-12-10-27(11-13-28)20-7-3-6-19-22(20)25(32)29(23(19)30)15-17-4-2-5-18(26)14-17/h2-9,14H,10-13,15H2,1H3
• InChIKey: YZHYUTDCQPKUGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-(3-fluorobenzyl)-4-{4-[(5-methyl-2-thienyl)carbonyl]-1-piperazinyl}-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): 4.3792477
• LogD (pH = 7.4): 4.3792486
• Log P: 4.3792486
• 摩尔折射率: 126.4071 cm^3
• 极化性: 45.927082 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.81
• LOG S: -6.62
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4