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

• ChemBase编号: 319013
• 分子式: C32H35N3O5
• 平均质量: 541.6374
• 单一同位素质量: 541.25767124
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ccccc2)CCO)CCC1)CCc1c(OC)cccc1
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCc1ccccc1OC)Cc1ccccc1
• InChI: InChI=1S/C32H35N3O5/c1-40-28-15-6-5-11-24(28)16-18-35-31(38)26-13-7-14-27(29(26)32(35)39)33-17-8-12-25(22-33)30(37)34(19-20-36)21-23-9-3-2-4-10-23/h2-7,9-11,13-15,25,36H,8,12,16-22H2,1H3
• InChIKey: HGRRZAOGFAHREM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573557
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7843657
• LogD (pH = 7.4): 3.7844043
• Log P: 3.7844048
• 摩尔折射率: 155.2193 cm^3
• 极化性: 58.3317 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.53
• LOG S: -6.62
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 9