[5-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 396498
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(nnc1CO)C1CCN(Cc2ccc(n3cncc3)cc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H24N6O/c1-23-18(13-26)21-22-19(23)16-6-9-24(10-7-16)12-15-2-4-17(5-3-15)25-11-8-20-14-25/h2-5,8,11,14,16,26H,6-7,9-10,12-13H2,1H3
• InChIKey: SMAXJMPUDPXGRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [5-(1-{[4-(imidazol-1-yl)phenyl]methyl}piperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methanol
• 别名: (5-{1-[4-(1H-imidazol-1-yl)benzyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.833871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0280917
• LogD (pH = 7.4): -0.92994213
• Log P: 0.52114505
• 摩尔折射率: 112.9966 cm^3
• 极化性: 38.925587 Å^3
• 极化表面积: 72.0 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: 0.63
• LOG S: -1.3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5