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

• ChemBase编号: 561268
• 分子式: C28H30N4O3S
• 平均质量: 502.6278
• 单一同位素质量: 502.20386184
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ccccc2)CC)CCC1)Cc1nc(cs1)C
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1scc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C28H30N4O3S/c1-3-30(15-20-9-5-4-6-10-20)26(33)21-11-8-14-31(16-21)23-13-7-12-22-25(23)28(35)32(27(22)34)17-24-29-19(2)18-36-24/h4-7,9-10,12-13,18,21H,3,8,11,14-17H2,1-2H3
• InChIKey: YOGWWJGOOWAZCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5634732
• LogD (pH = 7.4): 3.5636518
• Log P: 3.5636542
• 摩尔折射率: 141.5843 cm^3
• 极化性: 52.898296 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -6.4
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6