N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 500811
• 分子式: C33H37N3O4
• 平均质量: 539.66458
• 单一同位素质量: 539.27840668
• SMILES: c12C(=O)N(C(=O)c1cccc2N1CC(C(=O)N(Cc2ccccc2)CCc2ccccc2)CCC1)CCCOC
• Canonical SMILES: COCCCN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N(Cc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C33H37N3O4/c1-40-22-10-20-36-32(38)28-16-8-17-29(30(28)33(36)39)34-19-9-15-27(24-34)31(37)35(23-26-13-6-3-7-14-26)21-18-25-11-4-2-5-12-25/h2-8,11-14,16-17,27H,9-10,15,18-24H2,1H3
• InChIKey: ZWAPCZCIRVWATN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.645123
• LogD (pH = 7.4): 4.6451616
• Log P: 4.645162
• 摩尔折射率: 158.3727 cm^3
• 极化性: 59.56459 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.94
• LOG S: -7.42
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 10