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

• ChemBase编号: 726926
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CC(O)(CCC1)CC)C(=O)N1CCCCC1
• Canonical SMILES: CCC1(O)CCCN(C1)Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H32N4O2/c1-3-22(28)10-8-11-24(16-22)15-18-19(21(27)25-12-5-4-6-13-25)23-20-17(2)9-7-14-26(18)20/h7,9,14,28H,3-6,8,10-13,15-16H2,1-2H3
• InChIKey: GBGSVJUJWATMDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.418896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17469727
• LogD (pH = 7.4): 1.5840249
• Log P: 2.2471392
• 摩尔折射率: 112.7053 cm^3
• 极化性: 42.517025 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.42
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4