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

• ChemBase编号: 566607
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2cc3c([nH]cc3)cc2)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H23N5/c1-22-13-20-21-18(22)11-14-5-8-23(9-6-14)12-15-2-3-17-16(10-15)4-7-19-17/h2-4,7,10,13-14,19H,5-6,8-9,11-12H2,1H3
• InChIKey: YYYHYYJJKSDRFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.408476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.499281
• LogD (pH = 7.4): 0.056806155
• Log P: 1.7395273
• 摩尔折射率: 94.5669 cm^3
• 极化性: 36.45645 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.72
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4