2-[1-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-ol

• ChemBase编号: 534174
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCC(n2nnc(c2)C(O)(C)C)CC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C18H22N6O2/c1-18(2,26)15-12-24(21-20-15)13-6-9-22(10-7-13)17(25)14-11-23-8-4-3-5-16(23)19-14/h3-5,8,11-13,26H,6-7,9-10H2,1-2H3
• InChIKey: SVKXMGZDWUWWSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-ol
• IUPAC传统名: 2-[1-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1,2,3-triazol-4-yl]propan-2-ol
• 别名: 2-{1-[1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.691056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61142164
• LogD (pH = 7.4): 0.6158541
• Log P: 0.6159111
• 摩尔折射率: 108.7185 cm^3
• 极化性: 36.312336 Å^3
• 极化表面积: 88.55 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: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.26
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 3