N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 436500
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C20H26N6O/c1-24(11-12-25-10-8-17-6-2-3-7-19(17)25)20(27)18-15-26(23-22-18)14-16-5-4-9-21-13-16/h2-3,6-8,10,15-16,21H,4-5,9,11-14H2,1H3
• InChIKey: OEFQQMUPPOPYOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2568893
• LogD (pH = 7.4): -0.7860837
• Log P: 1.9741474
• 摩尔折射率: 116.766 cm^3
• 极化性: 41.189857 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.09
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6