1-[1,3-dioxo-2-(pyridin-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 537861
• 分子式: C28H28N4O4
• 平均质量: 484.54632
• 单一同位素质量: 484.2110554
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2ccc(cc2)OC)CCC1)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C28H28N4O4/c1-36-22-12-10-19(11-13-22)16-30-26(33)20-6-5-15-31(17-20)24-9-4-8-23-25(24)28(35)32(27(23)34)18-21-7-2-3-14-29-21/h2-4,7-14,20H,5-6,15-18H2,1H3,(H,30,33)
• InChIKey: QALSNFORVOAXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dioxo-2-(pyridin-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(pyridin-2-ylmethyl)isoindol-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
• 别名: 1-[1,3-dioxo-2-(2-pyridinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(4-methoxybenzyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.968635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8088186
• LogD (pH = 7.4): 2.8257484
• Log P: 2.825969
• 摩尔折射率: 136.5962 cm^3
• 极化性: 51.292515 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.97
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6