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

• ChemBase编号: 489133
• 分子式: C28H32FN3O3
• 平均质量: 477.5703832
• 单一同位素质量: 477.24277012
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCC(CC2)C)CC1)CCc1cc(F)ccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCc1cccc(c1)F
• InChI: InChI=1S/C28H32FN3O3/c1-19-8-13-31(14-9-19)26(33)21-11-15-30(16-12-21)24-7-3-6-23-25(24)28(35)32(27(23)34)17-10-20-4-2-5-22(29)18-20/h2-7,18-19,21H,8-17H2,1H3
• InChIKey: HWJNIIJEQCLGLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.031761
• LogD (pH = 7.4): 4.0318832
• Log P: 4.0318847
• 摩尔折射率: 134.9122 cm^3
• 极化性: 50.070286 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.6
• LOG S: -6.85
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5