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

• ChemBase编号: 328620
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1c([nH]nc1C)C1CCN(Cc2c3c([nH]cc3)ccc2)CC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C17H21N5/c1-12-19-17(21-20-12)13-6-9-22(10-7-13)11-14-3-2-4-16-15(14)5-8-18-16/h2-5,8,13,18H,6-7,9-11H2,1H3,(H,19,20,21)
• InChIKey: IIOACDHFPHBSHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.66245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.779233
• LogD (pH = 7.4): 0.74491394
• Log P: 2.4645393
• 摩尔折射率: 89.41 cm^3
• 极化性: 34.601517 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -1.6
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3