1-[2-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-3-ol

• ChemBase编号: 392933
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(nc2n(c1CNCCN1CC(O)CCC1)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: OC1CCCN(C1)CCNCc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H31N5O3/c1-16-4-2-8-26-18(14-22-6-9-24-7-3-5-17(27)15-24)19(23-20(16)26)21(28)25-10-12-29-13-11-25/h2,4,8,17,22,27H,3,5-7,9-15H2,1H3
• InChIKey: WZJFXWNYJNKPCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-3-ol
• IUPAC传统名: 1-[2-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-3-ol
• 别名: 1-[2-({[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.886423
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.365698
• LogD (pH = 7.4): -1.1595975
• Log P: 0.010770113
• 摩尔折射率: 113.2 cm^3
• 极化性: 42.910664 Å^3
• 极化表面积: 82.34 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: 7
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.69
• 极化表面积: 82.34 Å^2
• 可自由旋转的化学键: 6