1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 581391
• 分子式: C22H23N5OS2
• 平均质量: 437.58092
• 单一同位素质量: 437.13440238
• SMILES: c12n(c(c(n1)C)CN1CCC(C(=O)Nc3cc(c4ncsc4)ccc3)CC1)ccs2
• Canonical SMILES: O=C(C1CCN(CC1)Cc1c(C)nc2n1ccs2)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C22H23N5OS2/c1-15-20(27-9-10-30-22(27)24-15)12-26-7-5-16(6-8-26)21(28)25-18-4-2-3-17(11-18)19-13-29-14-23-19/h2-4,9-11,13-14,16H,5-8,12H2,1H3,(H,25,28)
• InChIKey: JFUIOUPKMLWSQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.790927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69927037
• LogD (pH = 7.4): 2.4339633
• Log P: 2.9852998
• 摩尔折射率: 133.1559 cm^3
• 极化性: 46.931538 Å^3
• 极化表面积: 62.53 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: 1
• Log P: 2.9
• LOG S: -5.5
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5