2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[1-(thian-4-yl)piperidin-4-yl]acetamide

• ChemBase编号: 817282
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c12n(c(cn1)CC(=O)NC1CCN(CC1)C1CCSCC1)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H28N4OS/c1-15-3-2-8-24-18(14-21-20(15)24)13-19(25)22-16-4-9-23(10-5-16)17-6-11-26-12-7-17/h2-3,8,14,16-17H,4-7,9-13H2,1H3,(H,22,25)
• InChIKey: KSFJYGDGTWVWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[1-(thian-4-yl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[1-(thian-4-yl)piperidin-4-yl]acetamide
• 别名: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.628938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0304763
• LogD (pH = 7.4): -0.9412787
• Log P: 1.12692
• 摩尔折射率: 108.7858 cm^3
• 极化性: 41.48423 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.46
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4