4-{4-[3-(4-fluorophenyl)benzoyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 615499
• 分子式: C31H25FN4O3
• 平均质量: 520.5536032
• 单一同位素质量: 520.1910689
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2cc(c3ccc(cc3)F)ccc2)CC1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)C(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1
• InChI: InChI=1S/C31H25FN4O3/c32-25-9-7-22(8-10-25)23-3-1-4-24(19-23)29(37)35-17-15-34(16-18-35)27-6-2-5-26-28(27)31(39)36(30(26)38)20-21-11-13-33-14-12-21/h1-14,19H,15-18,20H2
• InChIKey: UHORPNZEDFCCNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(4-fluorophenyl)benzoyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[3-(4-fluorophenyl)benzoyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(4'-fluoro-3-biphenylyl)carbonyl]-1-piperazinyl}-2-(4-pyridinylmethyl)-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): 4.140614
• LogD (pH = 7.4): 4.2484426
• Log P: 4.250059
• 摩尔折射率: 147.4402 cm^3
• 极化性: 55.456078 Å^3
• 极化表面积: 73.82 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: 3.94
• LOG S: -7.19
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5