N-[3-(1H-indol-2-yl)phenyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 669566
• 分子式: C23H21N5O2S
• 平均质量: 431.51014
• 单一同位素质量: 431.14159594
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)c3nsnc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1nsnc1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H21N5O2S/c29-22(17-7-4-10-28(14-17)23(30)21-13-24-31-27-21)25-18-8-3-6-15(11-18)20-12-16-5-1-2-9-19(16)26-20/h1-3,5-6,8-9,11-13,17,26H,4,7,10,14H2,(H,25,29)
• InChIKey: JCWCDBLHDYETEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indol-2-yl)phenyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(1H-indol-2-yl)phenyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxamide
• 别名: N-[3-(1H-indol-2-yl)phenyl]-1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.760919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3688486
• LogD (pH = 7.4): 3.3688486
• Log P: 3.3688488
• 摩尔折射率: 121.9394 cm^3
• 极化性: 47.36366 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.85
• LOG S: -6.47
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4