2-[(3-fluorophenyl)methyl]-4-[4-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 357326
• 分子式: C31H31FN4O3
• 平均质量: 526.6012432
• 单一同位素质量: 526.23801909
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(CC2)c2ccccc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)cccc2N1CCC(CC1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C31H31FN4O3/c32-24-7-4-6-22(20-24)21-36-30(38)26-10-5-11-27(28(26)31(36)39)34-14-12-23(13-15-34)29(37)35-18-16-33(17-19-35)25-8-2-1-3-9-25/h1-11,20,23H,12-19,21H2
• InChIKey: RBZKIOYDMSOXOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-[4-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-[4-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(3-fluorobenzyl)-4-{4-[(4-phenyl-1-piperazinyl)carbonyl]-1-piperidinyl}-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): 4.3403106
• LogD (pH = 7.4): 4.3440304
• Log P: 4.344078
• 摩尔折射率: 150.0152 cm^3
• 极化性: 55.271675 Å^3
• 极化表面积: 64.17 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: 3
• 质子供体: 0
• Log P: 3.89
• LOG S: -7.05
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5