2-(1H-indol-3-yl)-N-methyl-N-{2-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide

• ChemBase编号: 683126
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(nnn(c1)CCN(C(=O)Cc1c[nH]c2c1cccc2)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(N(CCn1nnc(c1)C(=O)N1CCCCC1)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H26N6O2/c1-25(20(28)13-16-14-22-18-8-4-3-7-17(16)18)11-12-27-15-19(23-24-27)21(29)26-9-5-2-6-10-26/h3-4,7-8,14-15,22H,2,5-6,9-13H2,1H3
• InChIKey: CPBZTEASIGRNNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-N-methyl-N-{2-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide
• IUPAC传统名: 2-(1H-indol-3-yl)-N-methyl-N-{2-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}acetamide
• 别名: 2-(1H-indol-3-yl)-N-methyl-N-{2-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.05781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7330794
• LogD (pH = 7.4): 1.7330796
• Log P: 1.7330796
• 摩尔折射率: 122.0589 cm^3
• 极化性: 42.79101 Å^3
• 极化表面积: 87.12 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -4.66
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 6