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

• ChemBase编号: 354158
• 分子式: C27H28N4O4S
• 平均质量: 504.60062
• 单一同位素质量: 504.1831264
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ncsc2)C)CCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C27H28N4O4S/c1-29(15-20-16-36-17-28-20)25(32)19-5-4-12-30(14-19)23-7-3-6-22-24(23)27(34)31(26(22)33)13-18-8-10-21(35-2)11-9-18/h3,6-11,16-17,19H,4-5,12-15H2,1-2H3
• InChIKey: YKEJHUIAAVXBEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.925928
• LogD (pH = 7.4): 2.926108
• Log P: 2.9261103
• 摩尔折射率: 138.8582 cm^3
• 极化性: 51.83959 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.75
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 6