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

• ChemBase编号: 509507
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(c(nnc1)CC1CCN(C(=O)Cn2cncc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C19H22N6O/c26-19(13-23-11-8-20-14-23)24-9-6-16(7-10-24)12-18-22-21-15-25(18)17-4-2-1-3-5-17/h1-5,8,11,14-16H,6-7,9-10,12-13H2
• InChIKey: AVVCUGXSEYABNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-{4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethanone
• 别名: 1-(1H-imidazol-1-ylacetyl)-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.056662295
• LogD (pH = 7.4): 0.5215434
• Log P: 0.5809259
• 摩尔折射率: 110.5863 cm^3
• 极化性: 38.075005 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.15
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5