4-{4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 863569
• 分子式: C29H30FN5O3S
• 平均质量: 547.6436032
• 单一同位素质量: 547.20533907
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(F)cccc3)CC2)CC1)C(c1nccs1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1F)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C
• InChI: InChI=1S/C29H30FN5O3S/c1-19(26-31-11-18-39-26)35-28(37)21-5-4-8-24(25(21)29(35)38)32-12-9-20(10-13-32)27(36)34-16-14-33(15-17-34)23-7-3-2-6-22(23)30/h2-8,11,18-20H,9-10,12-17H2,1H3
• InChIKey: JFBCWSMEVYJJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-(4-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-[1-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.644519
• LogD (pH = 7.4): 3.6447978
• Log P: 3.6448014
• 摩尔折射率: 149.0445 cm^3
• 极化性: 54.960545 Å^3
• 极化表面积: 77.06 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -6.35
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5