2-methyl-6-({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)heptan-2-ol

• ChemBase编号: 378334
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: c1(nc2n(c1CNC(CCCC(O)(C)C)C)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: CC(CCCC(O)(C)C)NCc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H36N4O2/c1-17-10-9-15-27-19(16-24-18(2)11-8-12-23(3,4)29)20(25-21(17)27)22(28)26-13-6-5-7-14-26/h9-10,15,18,24,29H,5-8,11-14,16H2,1-4H3
• InChIKey: RFTPNPCVSYSUBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)heptan-2-ol
• IUPAC传统名: 2-methyl-6-({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)heptan-2-ol
• 别名: 2-methyl-6-({[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)-2-heptanol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31012478
• LogD (pH = 7.4): 1.1587353
• Log P: 2.7310455
• 摩尔折射率: 118.624 cm^3
• 极化性: 45.08608 Å^3
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -4.46
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 8