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

• ChemBase编号: 474606
• 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)N(CC2CC2)CCC)CC1)Cc1cc(F)ccc1
• Canonical SMILES: CCCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F)CC1CC1
• InChI: InChI=1S/C28H32FN3O3/c1-2-13-31(17-19-9-10-19)26(33)21-11-14-30(15-12-21)24-8-4-7-23-25(24)28(35)32(27(23)34)18-20-5-3-6-22(29)16-20/h3-8,16,19,21H,2,9-15,17-18H2,1H3
• InChIKey: RFOOBYQRGZYUOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2656226
• LogD (pH = 7.4): 4.265744
• Log P: 4.2657456
• 摩尔折射率: 134.6812 cm^3
• 极化性: 50.06811 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.0
• LOG S: -6.44
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6