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

• ChemBase编号: 397793
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CC(C1)O)C(=O)N1CCCCC1
• Canonical SMILES: OC1CN(C1)Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H24N4O2/c1-13-6-5-9-22-15(12-20-10-14(23)11-20)16(19-17(13)22)18(24)21-7-3-2-4-8-21/h5-6,9,14,23H,2-4,7-8,10-12H2,1H3
• InChIKey: QSZHSKGHBOQUPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.792357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5480725
• LogD (pH = 7.4): 0.8608426
• Log P: 0.8667177
• 摩尔折射率: 94.0331 cm^3
• 极化性: 35.159325 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.0
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3