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

• ChemBase编号: 362420
• 分子式: C31H33N3O6
• 平均质量: 543.61022
• 单一同位素质量: 543.23693579
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2ccccc2)CCC1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2C(=O)c3c(C2=O)c(ccc3)N2CCCC(C2)C(=O)NCc2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C31H33N3O6/c1-38-25-15-21(16-26(39-2)28(25)40-3)18-34-30(36)23-12-7-13-24(27(23)31(34)37)33-14-8-11-22(19-33)29(35)32-17-20-9-5-4-6-10-20/h4-7,9-10,12-13,15-16,22H,8,11,14,17-19H2,1-3H3,(H,32,35)
• InChIKey: HCRWIODGAIUZOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.127581
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.6467886
• LogD (pH = 7.4): 3.6468265
• Log P: 3.646827
• 摩尔折射率: 152.2017 cm^3
• 极化性: 57.239418 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: 4.64
• LOG S: -6.38
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 6