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

• ChemBase编号: 411455
• 分子式: C32H30N4O3S
• 平均质量: 550.6706
• 单一同位素质量: 550.20386184
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCC(c2ccccc2)c2ccccc2)CCC1)Cc1nccs1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nccs1)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H30N4O3S/c37-30(34-19-26(22-9-3-1-4-10-22)23-11-5-2-6-12-23)24-13-8-17-35(20-24)27-15-7-14-25-29(27)32(39)36(31(25)38)21-28-33-16-18-40-28/h1-7,9-12,14-16,18,24,26H,8,13,17,19-21H2,(H,34,37)
• InChIKey: FGGQKTVLTGHJOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.320892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.639011
• LogD (pH = 7.4): 4.639235
• Log P: 4.639238
• 摩尔折射率: 156.6691 cm^3
• 极化性: 58.878323 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 5.31
• LOG S: -7.56
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8