7-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 535484
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1c([nH]nc1C)C1CN(Cc2c3[nH]ccc3ccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C17H21N5/c1-12-19-17(21-20-12)15-6-3-9-22(11-15)10-14-5-2-4-13-7-8-18-16(13)14/h2,4-5,7-8,15,18H,3,6,9-11H2,1H3,(H,19,20,21)
• InChIKey: NENKHRGSSUZAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 7-{[3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-indole
• 别名: 7-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-1H-indole

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -1.69
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.6574385
• LogD (pH = 7.4): 0.8320983
• Log P: 2.5539935
• 摩尔折射率: 89.256 cm^3
• 极化性: 34.601624 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.4654455
• 质子受体: 3