4-(2-{1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]piperidin-2-yl}ethyl)phenol

• ChemBase编号: 435634
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nc(c2oc(cc2)C)cnn1)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1c1nncc(n1)c1ccc(o1)C
• InChI: InChI=1S/C21H24N4O2/c1-15-5-12-20(27-15)19-14-22-24-21(23-19)25-13-3-2-4-17(25)9-6-16-7-10-18(26)11-8-16/h5,7-8,10-12,14,17,26H,2-4,6,9,13H2,1H3
• InChIKey: KJXHSOBAFNBDAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]piperidin-2-yl}ethyl)phenol
• IUPAC传统名: 4-(2-{1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]piperidin-2-yl}ethyl)phenol
• 别名: 4-(2-{1-[5-(5-methyl-2-furyl)-1,2,4-triazin-3-yl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 10.300249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2139378
• LogD (pH = 7.4): 4.2134066
• Log P: 4.2139497
• 摩尔折射率: 107.0267 cm^3
• 极化性: 40.6753 Å^3
• 极化表面积: 75.28 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: 4.79
• LOG S: -5.85
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5