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

• ChemBase编号: 510669
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1(c(nnc1CO)C1CCN(CCC(c2oc(cc2)C)C)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C18H28N4O2/c1-13(16-5-4-14(2)24-16)6-9-22-10-7-15(8-11-22)18-20-19-17(12-23)21(18)3/h4-5,13,15,23H,6-12H2,1-3H3
• InChIKey: GXJFBJGVCOWQNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.833874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2372675
• LogD (pH = 7.4): -0.64034224
• Log P: 0.9600838
• 摩尔折射率: 96.5704 cm^3
• 极化性: 35.932144 Å^3
• 极化表面积: 67.32 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: 1.92
• LOG S: -2.26
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 6