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

• ChemBase编号: 719206
• 分子式: C29H26N4O3S2
• 平均质量: 542.67174
• 单一同位素质量: 542.14463271
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCc2nc(cs2)c2ccccc2)CC1)Cc1cscc1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C29H26N4O3S2/c34-27(30-15-25-31-23(18-38-25)20-5-2-1-3-6-20)21-9-12-32(13-10-21)24-8-4-7-22-26(24)29(36)33(28(22)35)16-19-11-14-37-17-19/h1-8,11,14,17-18,21H,9-10,12-13,15-16H2,(H,30,34)
• InChIKey: HTSSTCHPXYSHCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.27366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.509271
• LogD (pH = 7.4): 4.509408
• Log P: 4.5094104
• 摩尔折射率: 149.3715 cm^3
• 极化性: 57.04516 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 4.66
• LOG S: -8.17
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7