1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 402215
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1nc2c(n1C)ncc(C(=O)N1CCC(c3ncc(cc3)C)(CC1)O)c2
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C18H20N6O2/c1-12-3-4-15(19-10-12)18(26)5-7-24(8-6-18)17(25)13-9-14-16(20-11-13)23(2)22-21-14/h3-4,9-11,26H,5-8H2,1-2H3
• InChIKey: AIEXKGAJPALOOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[(3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40205035
• LogD (pH = 7.4): 0.51890755
• Log P: 0.520641
• 摩尔折射率: 106.6804 cm^3
• 极化性: 36.39419 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.52
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 2