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

• ChemBase编号: 698758
• 分子式: C23H24N4O2S
• 平均质量: 420.52726
• 单一同位素质量: 420.16199703
• SMILES: c12n(c(c(n1)C)CN1CC(C(=O)Nc3ccc(c4occc4)cc3)CCC1)ccs2
• Canonical SMILES: O=C(C1CCCN(C1)Cc1c(C)nc2n1ccs2)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C23H24N4O2S/c1-16-20(27-11-13-30-23(27)24-16)15-26-10-2-4-18(14-26)22(28)25-19-8-6-17(7-9-19)21-5-3-12-29-21/h3,5-9,11-13,18H,2,4,10,14-15H2,1H3,(H,25,28)
• InChIKey: BQKRRMKZNSWFFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.626709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69513655
• LogD (pH = 7.4): 2.4606497
• Log P: 3.1568108
• 摩尔折射率: 130.5564 cm^3
• 极化性: 46.023415 Å^3
• 极化表面积: 62.78 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: 5
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.62
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 5