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

• ChemBase编号: 726165
• 分子式: C19H21FN4OS
• 平均质量: 372.4596432
• 单一同位素质量: 372.14201053
• SMILES: c12nc(cn1ccs2)CC(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H21FN4OS/c20-17-6-2-1-4-14(17)11-23-7-3-5-15(12-23)21-18(25)10-16-13-24-8-9-26-19(24)22-16/h1-2,4,6,8-9,13,15H,3,5,7,10-12H2,(H,21,25)
• InChIKey: AKJVHXXNGMOQME-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}acetamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.578513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8594429
• LogD (pH = 7.4): 2.3668826
• Log P: 2.584967
• 摩尔折射率: 111.2262 cm^3
• 极化性: 37.985336 Å^3
• 极化表面积: 49.64 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: 1
• Log P: 2.54
• LOG S: -3.86
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5