1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 332930
• 分子式: C25H24FN5O4
• 平均质量: 477.4875632
• 单一同位素质量: 477.18123249
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2nonc2C)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F)NCc1nonc1C
• InChI: InChI=1S/C25H24FN5O4/c1-15-20(29-35-28-15)12-27-23(32)17-6-4-10-30(14-17)21-9-3-8-19-22(21)25(34)31(24(19)33)13-16-5-2-7-18(26)11-16/h2-3,5,7-9,11,17H,4,6,10,12-14H2,1H3,(H,27,32)
• InChIKey: DSPSZWOZZCXBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-[2-(3-fluorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.158235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0641916
• LogD (pH = 7.4): 2.0642288
• Log P: 2.06423
• 摩尔折射率: 127.4684 cm^3
• 极化性: 46.331314 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.51
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6