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

• ChemBase编号: 554338
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(F)ccc2)CC1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C24H26FN3O3/c25-18-5-1-4-17(14-18)15-26-9-11-27(12-10-26)21-8-2-7-20-22(21)24(30)28(23(20)29)16-19-6-3-13-31-19/h1-2,4-5,7-8,14,19H,3,6,9-13,15-16H2
• InChIKey: JXEKIDWIUQEJSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.1580267
• 摩尔折射率: 117.7739 cm^3
• 极化性: 43.720085 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6005841
• LogD (pH = 7.4): 2.9976494

Provided by Chembridge

• Log P: 3.38
• LOG S: -3.86
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0