N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 542908
• 分子式: C18H18F2N4OS
• 平均质量: 376.4235264
• 单一同位素质量: 376.11693866
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(CN2CCC(CC2)NC(=O)c2cn3c(n2)scc3)cc(c1)F
• InChI: InChI=1S/C18H18F2N4OS/c19-13-7-12(8-14(20)9-13)10-23-3-1-15(2-4-23)21-17(25)16-11-24-5-6-26-18(24)22-16/h5-9,11,15H,1-4,10H2,(H,21,25)
• InChIKey: JCDFGXOPLGISTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[1-(3,5-difluorobenzyl)-4-piperidinyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.358632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6920107
• LogD (pH = 7.4): 2.1162465
• Log P: 2.2901006
• 摩尔折射率: 107.612 cm^3
• 极化性: 35.6985 Å^3
• 极化表面积: 49.64 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.52
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4