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

• ChemBase编号: 319404
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCc1[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H24N6O/c26-19(20-13-16-12-15-6-2-3-7-17(15)21-16)18-14-25(23-22-18)11-10-24-8-4-1-5-9-24/h2-3,6-7,12,14,21H,1,4-5,8-11,13H2,(H,20,26)
• InChIKey: RPGKXHRCDZIYLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.778018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.85111713
• LogD (pH = 7.4): 0.88309664
• Log P: 2.0926435
• 摩尔折射率: 112.6592 cm^3
• 极化性: 39.34471 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 2.01
• LOG S: -4.3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6