N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-methylacetamide

• ChemBase编号: 345714
• 分子式: C22H27FN4OS
• 平均质量: 414.5393832
• 单一同位素质量: 414.18896072
• SMILES: c12nc(CC(=O)N(CC3CN(CCc4ccc(F)cc4)CCC3)C)cn1ccs2
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Cc1cn2c(n1)scc2)C
• InChI: InChI=1S/C22H27FN4OS/c1-25(21(28)13-20-16-27-11-12-29-22(27)24-20)14-18-3-2-9-26(15-18)10-8-17-4-6-19(23)7-5-17/h4-7,11-12,16,18H,2-3,8-10,13-15H2,1H3
• InChIKey: ABXWNVUPFXNKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-methylacetamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-methylacetamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-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): -0.08166496
• LogD (pH = 7.4): 1.5163409
• Log P: 3.1420588
• 摩尔折射率: 125.8179 cm^3
• 极化性: 43.41917 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.51
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 7