2-(1-{[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)pyridine

• ChemBase编号: 676248
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(nnn(c1)CC1CCN(Cc2ncc[nH]2)CC1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1nnn(c1)CC1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C17H21N7/c1-2-6-18-15(3-1)16-12-24(22-21-16)11-14-4-9-23(10-5-14)13-17-19-7-8-20-17/h1-3,6-8,12,14H,4-5,9-11,13H2,(H,19,20)
• InChIKey: DRNXWYSOCLHKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)pyridine
• IUPAC传统名: 2-(1-{[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)pyridine
• 别名: 2-(1-{[1-(1H-imidazol-2-ylmethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)pyridine

理论计算性质

JChem

• Acid pKa: 12.61849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16063572
• LogD (pH = 7.4): 1.1810578
• Log P: 1.3880601
• 摩尔折射率: 102.7172 cm^3
• 极化性: 36.34264 Å^3
• 极化表面积: 75.52 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.19
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5