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

• ChemBase编号: 459640
• 分子式: C30H30FN3O4
• 平均质量: 515.5753032
• 单一同位素质量: 515.22203468
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)CCc2cc(OC)ccc2)CC1)CCc1ccc(F)cc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCc1ccc(cc1)F
• InChI: InChI=1S/C30H30FN3O4/c1-38-24-5-2-4-22(20-24)10-13-27(35)33-18-16-32(17-19-33)26-7-3-6-25-28(26)30(37)34(29(25)36)15-14-21-8-11-23(31)12-9-21/h2-9,11-12,20H,10,13-19H2,1H3
• InChIKey: JVRIPEODKWGMFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenyl)ethyl]-4-{4-[3-(3-methoxyphenyl)propanoyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(4-fluorophenyl)ethyl]-4-{4-[3-(3-methoxyphenyl)propanoyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(4-fluorophenyl)ethyl]-4-{4-[3-(3-methoxyphenyl)propanoyl]-1-piperazinyl}-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): 4.3762293
• LogD (pH = 7.4): 4.3762302
• Log P: 4.3762302
• 摩尔折射率: 144.3315 cm^3
• 极化性: 53.702305 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -6.45
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7