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

• ChemBase编号: 345585
• 分子式: C30H30FN3O3
• 平均质量: 499.5759032
• 单一同位素质量: 499.22712006
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ccccc2)CC)CC1)Cc1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F)Cc1ccccc1
• InChI: InChI=1S/C30H30FN3O3/c1-2-32(19-21-8-4-3-5-9-21)28(35)23-14-16-33(17-15-23)26-13-7-12-25-27(26)30(37)34(29(25)36)20-22-10-6-11-24(31)18-22/h3-13,18,23H,2,14-17,19-20H2,1H3
• InChIKey: DNMSYRMUZHOSQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6869984
• LogD (pH = 7.4): 4.6871176
• Log P: 4.6871195
• 摩尔折射率: 142.8278 cm^3
• 极化性: 53.005135 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.26
• LOG S: -6.91
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6