1-(9H-fluoren-2-ylmethyl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 445247
• 分子式: C22H24N4
• 平均质量: 344.45276
• 单一同位素质量: 344.20009679
• SMILES: n1c([nH]nc1C)C1CCN(Cc2cc3c(c4c(C3)cccc4)cc2)CC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C22H24N4/c1-15-23-22(25-24-15)17-8-10-26(11-9-17)14-16-6-7-21-19(12-16)13-18-4-2-3-5-20(18)21/h2-7,12,17H,8-11,13-14H2,1H3,(H,23,24,25)
• InChIKey: DNNFUCXBAAAYLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(9H-fluoren-2-ylmethyl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC传统名: 1-(9H-fluoren-2-ylmethyl)-4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-(9H-fluoren-2-ylmethyl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.651493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0762671
• LogD (pH = 7.4): 2.7724524
• Log P: 4.1549954
• 摩尔折射率: 107.1389 cm^3
• 极化性: 41.41851 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.79
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3