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

• ChemBase编号: 613442
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: c12C(=O)N(C(=O)c1cccc2N1CC(C(=O)N(Cc2ccccc2)C)CCC1)CCCOC
• Canonical SMILES: COCCCN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C26H31N3O4/c1-27(17-19-9-4-3-5-10-19)24(30)20-11-7-14-28(18-20)22-13-6-12-21-23(22)26(32)29(25(21)31)15-8-16-33-2/h3-6,9-10,12-13,20H,7-8,11,14-18H2,1-2H3
• InChIKey: VXZOMIYEOGOZDO-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-methylpiperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
• 别名: N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6319888
• LogD (pH = 7.4): 2.6320274
• Log P: 2.6320279
• 摩尔折射率: 129.0051 cm^3
• 极化性: 48.13922 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.61
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7