N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 442067
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(N1C(CCNC(=O)Cc2n3c(nc2)c(ccc3)C)CCCC1)C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C18H26N4O3S/c1-14-6-5-10-21-16(13-20-18(14)21)12-17(23)19-9-8-15-7-3-4-11-22(15)26(2,24)25/h5-6,10,13,15H,3-4,7-9,11-12H2,1-2H3,(H,19,23)
• InChIKey: NZDFBMHUTLBRCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.356148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83618397
• LogD (pH = 7.4): -0.093181014
• Log P: -0.04187571
• 摩尔折射率: 101.4505 cm^3
• 极化性: 39.287605 Å^3
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.81
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 5