4-(4-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperazin-1-yl)-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 314868
• 分子式: C25H27FN4O4
• 平均质量: 466.5046832
• 单一同位素质量: 466.20163358
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)CCC(=O)N(C)C)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C25H27FN4O4/c1-27(2)21(31)9-10-22(32)29-13-11-28(12-14-29)20-8-4-7-19-23(20)25(34)30(24(19)33)16-17-5-3-6-18(26)15-17/h3-8,15H,9-14,16H2,1-2H3
• InChIKey: RXHCWZCEVSVAIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperazin-1-yl)-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-(4-{2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl}piperazin-1-yl)-N,N-dimethyl-4-oxobutanamide
• 别名: 4-{4-[2-(3-fluorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-1-piperazinyl}-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4316031
• LogD (pH = 7.4): 1.4316041
• Log P: 1.4316041
• 摩尔折射率: 126.2993 cm^3
• 极化性: 46.546646 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.61
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 6