N-({1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 336109
• 分子式: C20H21FN4O2S
• 平均质量: 400.4697432
• 单一同位素质量: 400.13692515
• SMILES: n12c(C(=O)N3CC(CNC(=O)C)CCC3)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: CC(=O)NCC1CCCN(C1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O2S/c1-13(26)22-9-14-3-2-8-24(10-14)19(27)18-12-28-20-23-17(11-25(18)20)15-4-6-16(21)7-5-15/h4-7,11-12,14H,2-3,8-10H2,1H3,(H,22,26)
• InChIKey: CDMMEQKMMURLJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-3-yl}methyl)acetamide
• 别名: N-[(1-{[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-3-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.446989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7175964
• LogD (pH = 7.4): 1.7191836
• Log P: 1.7192038
• 摩尔折射率: 116.7871 cm^3
• 极化性: 40.666462 Å^3
• 极化表面积: 66.71 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -5.11
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4