3,5-dimethyl-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 717439
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C21H26N4O/c1-15-7-8-19-18(14-15)16(2)20(23-19)21(26)25-12-4-3-6-17(25)9-13-24-11-5-10-22-24/h5,7-8,10-11,14,17,23H,3-4,6,9,12-13H2,1-2H3
• InChIKey: YXRAVCBMTZENBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 3,5-dimethyl-2-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• 别名: 3,5-dimethyl-2-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 13.7430935
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5163817
• LogD (pH = 7.4): 3.5165162
• Log P: 3.516518
• 摩尔折射率: 115.6462 cm^3
• 极化性: 40.47616 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.57
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4