N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-methylacetamide

• ChemBase编号: 412769
• 分子式: C20H23FN4OS
• 平均质量: 386.4862232
• 单一同位素质量: 386.1576606
• SMILES: c12nc(CC(=O)N(C3CN(Cc4c(F)cccc4)CCC3)C)cn1ccs2
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C20H23FN4OS/c1-23(19(26)11-16-13-25-9-10-27-20(25)22-16)17-6-4-8-24(14-17)12-15-5-2-3-7-18(15)21/h2-3,5,7,9-10,13,17H,4,6,8,11-12,14H2,1H3
• InChIKey: KNPFEAIORFGVSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88696194
• LogD (pH = 7.4): 2.4986935
• Log P: 2.808643
• 摩尔折射率: 116.1229 cm^3
• 极化性: 39.819912 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.26
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5