3-fluoro-5-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 709089
• 分子式: C19H21FN4OS
• 平均质量: 372.4596432
• 单一同位素质量: 372.14201053
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)NC1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H21FN4OS/c1-13-4-2-6-16-22-17(18(20)24(13)16)19(25)21-14-7-9-23(10-8-14)12-15-5-3-11-26-15/h2-6,11,14H,7-10,12H2,1H3,(H,21,25)
• InChIKey: KJIQKSBAURFDRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-5-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-5-methyl-N-[1-(2-thienylmethyl)piperidin-4-yl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.710559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.65994495
• LogD (pH = 7.4): 1.1070584
• Log P: 2.1149042
• 摩尔折射率: 101.8137 cm^3
• 极化性: 37.681854 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: 1.97
• LOG S: -3.6
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4