1-(2,2-dimethylpropyl)-3-hydroxy-3-[({imidazo[1,2-a]pyridin-3-ylmethyl}amino)methyl]piperidin-2-one

• ChemBase编号: 337001
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n12c(ncc1CNCC1(C(=O)N(CC(C)(C)C)CCC1)O)cccc2
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cnc2n1cccc2)CC(C)(C)C
• InChI: InChI=1S/C19H28N4O2/c1-18(2,3)14-22-9-6-8-19(25,17(22)24)13-20-11-15-12-21-16-7-4-5-10-23(15)16/h4-5,7,10,12,20,25H,6,8-9,11,13-14H2,1-3H3
• InChIKey: WUNQCYWOCMCQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-[({imidazo[1,2-a]pyridin-3-ylmethyl}amino)methyl]piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-[({imidazo[1,2-a]pyridin-3-ylmethyl}amino)methyl]piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[(imidazo[1,2-a]pyridin-3-ylmethyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.451128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7095981
• LogD (pH = 7.4): 0.24401395
• Log P: 0.9822059
• 摩尔折射率: 98.4477 cm^3
• 极化性: 38.007214 Å^3
• 极化表面积: 69.87 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: 2
• Log P: 2.42
• LOG S: -2.68
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 6