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

• ChemBase编号: 342728
• 分子式: C31H33N3O4
• 平均质量: 511.61142
• 单一同位素质量: 511.24710655
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ccccc2)C)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C31H33N3O4/c1-32(20-23-9-4-3-5-10-23)29(35)24-12-8-17-33(21-24)27-15-7-14-26-28(27)31(37)34(30(26)36)18-16-22-11-6-13-25(19-22)38-2/h3-7,9-11,13-15,19,24H,8,12,16-18,20-21H2,1-2H3
• InChIKey: KIYIDEBKZZXDSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl}-N-methylpiperidine-3-carboxamide
• 别名: N-benzyl-1-{2-[2-(3-methoxyphenyl)ethyl]-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): 4.4744678
• LogD (pH = 7.4): 4.4745064
• Log P: 4.474507
• 摩尔折射率: 148.927 cm^3
• 极化性: 55.864746 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.78
• LOG S: -6.35
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7