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

• ChemBase编号: 332335
• 分子式: C28H31FN4O4
• 平均质量: 506.5685432
• 单一同位素质量: 506.23293371
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(C(=O)C)CC2)CC1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C28H31FN4O4/c1-19(34)30-14-16-32(17-15-30)26(35)21-9-11-31(12-10-21)24-7-3-6-23-25(24)28(37)33(27(23)36)13-8-20-4-2-5-22(29)18-20/h2-7,18,21H,8-17H2,1H3
• InChIKey: CIHLUQATCGQHBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-[2-(3-fluorophenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-[2-(3-fluorophenyl)ethyl]isoindole-1,3-dione
• 别名: 4-{4-[(4-acetyl-1-piperazinyl)carbonyl]-1-piperidinyl}-2-[2-(3-fluorophenyl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• LogD (pH = 5.5): 1.9683902
• LogD (pH = 7.4): 1.9685117
• Log P: 1.9685133
• 摩尔折射率: 138.5429 cm^3
• 极化性: 51.327904 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 2.86
• LOG S: -4.19
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0