2-{1-[(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase编号: 773191
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1CCC(Cn2nnc(c2)CCO)CC1
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(=O)c1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H24N6O2/c1-14-3-2-7-24-13-17(20-18(14)24)19(27)23-8-4-15(5-9-23)11-25-12-16(6-10-26)21-22-25/h2-3,7,12-13,15,26H,4-6,8-11H2,1H3
• InChIKey: QWDRTPZNPBFOIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}ethanol
• 别名: 2-[1-({1-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.524856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81739384
• LogD (pH = 7.4): 0.82531387
• Log P: 0.82541585
• 摩尔折射率: 114.0699 cm^3
• 极化性: 37.923367 Å^3
• 极化表面积: 88.55 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: -0.57
• LOG S: -2.71
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 5