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

• ChemBase编号: 465259
• 分子式: C31H32FN3O6
• 平均质量: 561.6006832
• 单一同位素质量: 561.22751398
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2cc(c(c(c2)OC)OC)OC)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(CNC(=O)C2CCCN(C2)c2cccc3c2C(=O)N(C3=O)Cc2cccc(c2)F)cc(c1OC)OC
• InChI: InChI=1S/C31H32FN3O6/c1-39-25-14-20(15-26(40-2)28(25)41-3)16-33-29(36)21-8-6-12-34(18-21)24-11-5-10-23-27(24)31(38)35(30(23)37)17-19-7-4-9-22(32)13-19/h4-5,7,9-11,13-15,21H,6,8,12,16-18H2,1-3H3,(H,33,36)
• InChIKey: SBSLVWSYMVHBKV-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-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
• 别名: 1-[2-(3-fluorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(3,4,5-trimethoxybenzyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.832511
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.7894905
• LogD (pH = 7.4): 3.7895284
• Log P: 3.7895288
• 摩尔折射率: 152.4181 cm^3
• 极化性: 56.941936 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.78
• LOG S: -6.87
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 6