2-[1-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase编号: 582461
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1n(cc(n1)CCO)C1CCN(CC1)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H24N6O/c26-12-7-17-14-25(22-21-17)19-5-9-23(10-6-19)13-16-1-3-18(4-2-16)24-11-8-20-15-24/h1-4,8,11,14-15,19,26H,5-7,9-10,12-13H2
• InChIKey: QTEWOHXMDIEIJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-{[4-(imidazol-1-yl)phenyl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]ethanol
• 别名: 2-(1-{1-[4-(1H-imidazol-1-yl)benzyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4609914
• LogD (pH = 7.4): -0.36241022
• Log P: 1.0858086
• 摩尔折射率: 122.3236 cm^3
• 极化性: 38.925472 Å^3
• 极化表面积: 72.0 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: 0.01
• LOG S: -2.08
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6