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

• ChemBase编号: 319143
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)c2[nH]c3c(c2)cccc3)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H26N6O/c1-24(2)13-18-22-23-19(25(18)3)14-8-10-26(11-9-14)20(27)17-12-15-6-4-5-7-16(15)21-17/h4-7,12,14,21H,8-11,13H2,1-3H3
• InChIKey: GNYFTUPNYUEKEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.330122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19680703
• LogD (pH = 7.4): 0.7907421
• Log P: 0.84208584
• 摩尔折射率: 108.0681 cm^3
• 极化性: 41.18849 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.09
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4