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

• ChemBase编号: 400425
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1)CN(C)C
• Canonical SMILES: CN(Cc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C20H26N6O/c1-24(2)13-18-14-26(23-22-18)12-15-6-9-25(10-7-15)20(27)17-3-4-19-16(11-17)5-8-21-19/h3-5,8,11,14-15,21H,6-7,9-10,12-13H2,1-2H3
• InChIKey: DFGGDRSCXFCWKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.916997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31959596
• LogD (pH = 7.4): 1.5966722
• Log P: 1.7103363
• 摩尔折射率: 117.6362 cm^3
• 极化性: 41.177505 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.47
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5