4-{4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl}-2-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 831608
• 分子式: C30H29ClFN3O4
• 平均质量: 550.0203632
• 单一同位素质量: 549.18306232
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C(Oc2c(cc(cc2)Cl)C)C)CC1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)c2c(C1=O)cccc2N1CCN(CC1)C(=O)C(Oc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C30H29ClFN3O4/c1-19-18-22(31)8-11-26(19)39-20(2)28(36)34-16-14-33(15-17-34)25-5-3-4-24-27(25)30(38)35(29(24)37)13-12-21-6-9-23(32)10-7-21/h3-11,18,20H,12-17H2,1-2H3
• InChIKey: KMEHOZWJMQOLFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl}-2-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl}-2-[2-(4-fluorophenyl)ethyl]isoindole-1,3-dione
• 别名: 4-{4-[2-(4-chloro-2-methylphenoxy)propanoyl]-1-piperazinyl}-2-[2-(4-fluorophenyl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 17.267626
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.458126
• LogD (pH = 7.4): 5.458127
• Log P: 5.458127
• 摩尔折射率: 148.8474 cm^3
• 极化性: 55.52454 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.89
• LOG S: -7.61
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7