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

• ChemBase编号: 347198
• 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)NC(c2nc(sc2)C)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C27H28N4O4S/c1-16(22-15-36-17(2)29-22)28-25(32)18-6-5-13-30(14-18)23-8-4-7-21-24(23)27(34)31(26(21)33)19-9-11-20(35-3)12-10-19/h4,7-12,15-16,18H,5-6,13-14H2,1-3H3,(H,28,32)
• InChIKey: YZQXDPBGNLZMSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.921635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3268757
• LogD (pH = 7.4): 3.3277364
• Log P: 3.3277485
• 摩尔折射率: 138.0611 cm^3
• 极化性: 52.121666 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: 3.7
• LOG S: -6.13
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5