N-benzyl-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-3-carboxamide

• ChemBase编号: 414474
• 分子式: C27H28N4O3S
• 平均质量: 488.60122
• 单一同位素质量: 488.18821178
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ccccc2)C)CCC1)C(c1nccs1)C
• Canonical SMILES: O=C(N(Cc1ccccc1)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C
• InChI: InChI=1S/C27H28N4O3S/c1-18(24-28-13-15-35-24)31-26(33)21-11-6-12-22(23(21)27(31)34)30-14-7-10-20(17-30)25(32)29(2)16-19-8-4-3-5-9-19/h3-6,8-9,11-13,15,18,20H,7,10,14,16-17H2,1-2H3
• InChIKey: WBKFWYUPOQVZSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6440394
• LogD (pH = 7.4): 3.6442378
• Log P: 3.6442404
• 摩尔折射率: 136.7381 cm^3
• 极化性: 51.143578 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.19
• LOG S: -5.46
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6