1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 534920
• 分子式: C31H34N4O4S
• 平均质量: 558.69106
• 单一同位素质量: 558.23007659
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2nc(cs2)c2ccccc2)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C31H34N4O4S/c1-31(2)16-22(13-15-39-31)35-29(37)23-11-6-12-25(27(23)30(35)38)34-14-7-10-21(18-34)28(36)32-17-26-33-24(19-40-26)20-8-4-3-5-9-20/h3-6,8-9,11-12,19,21-22H,7,10,13-18H2,1-2H3,(H,32,36)
• InChIKey: MAWAXASBBJDMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.22879
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8186834
• LogD (pH = 7.4): 3.8187392
• Log P: 3.8187404
• 摩尔折射率: 155.0316 cm^3
• 极化性: 59.813972 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.6
• LOG S: -8.36
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6