4-{4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 709882
• 分子式: C24H25ClFN3O3
• 平均质量: 457.9250032
• 单一同位素质量: 457.15684758
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(F)cccc2Cl)CC1)CC1OCCC1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1CC1CCCO1)N1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C24H25ClFN3O3/c25-19-6-2-7-20(26)18(19)15-27-9-11-28(12-10-27)21-8-1-5-17-22(21)24(31)29(23(17)30)14-16-4-3-13-32-16/h1-2,5-8,16H,3-4,9-15H2
• InChIKey: PNLCQFOFHUAAIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(2-chloro-6-fluorobenzyl)-1-piperazinyl]-2-(tetrahydro-2-furanylmethyl)-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): 3.0383012
• LogD (pH = 7.4): 3.7391777
• Log P: 3.7620714
• 摩尔折射率: 122.5787 cm^3
• 极化性: 45.636154 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.23
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5