1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 407077
• 分子式: C22H22FN5OS
• 平均质量: 423.5063832
• 单一同位素质量: 423.15290957
• SMILES: c1(n2c(nc(c2)c2cc(F)ccc2)sc1)C(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C22H22FN5OS/c23-17-6-3-5-16(13-17)19-14-28-20(15-30-22(28)25-19)21(29)27-11-2-1-7-18(27)8-12-26-10-4-9-24-26/h3-6,9-10,13-15,18H,1-2,7-8,11-12H2
• InChIKey: LECCDGIZDCLDPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 6-(3-fluorophenyl)-3-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3849955
• LogD (pH = 7.4): 3.3866744
• Log P: 3.3866959
• 摩尔折射率: 136.9123 cm^3
• 极化性: 43.997097 Å^3
• 极化表面积: 55.43 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: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -6.4
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5