6-(3-fluoro-4-methoxyphenyl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 651871
• 分子式: C19H21FN4O3S
• 平均质量: 404.4584432
• 单一同位素质量: 404.13183977
• SMILES: n12c(nc(c2)c2cc(c(cc2)OC)F)scc1C(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C19H21FN4O3S/c1-27-17-3-2-11(6-13(17)20)14-9-24-15(10-28-19(24)23-14)18(26)22-7-12-4-5-21-8-16(12)25/h2-3,6,9-10,12,16,21,25H,4-5,7-8H2,1H3,(H,22,26)/t12-,16+/m0/s1
• InChIKey: AAODQJGRNZICJY-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluoro-4-methoxyphenyl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluoro-4-methoxyphenyl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluoro-4-methoxyphenyl)-N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.418026
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2852619
• LogD (pH = 7.4): -1.127591
• Log P: 0.87668663
• 摩尔折射率: 115.0459 cm^3
• 极化性: 40.461803 Å^3
• 极化表面积: 87.89 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: 5
• 质子供体: 3
• Log P: 1.73
• LOG S: -3.63
• 极化表面积: 87.89 Å^2
• 可自由旋转的化学键: 5