1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidine

• ChemBase编号: 421884
• 分子式: C22H25FN4OS
• 平均质量: 412.5235032
• 单一同位素质量: 412.17331066
• SMILES: n12c(C(=O)N3CC(CN4CCCC4)CCC3)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)N1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C22H25FN4OS/c23-18-7-3-6-17(11-18)19-14-27-20(15-29-22(27)24-19)21(28)26-10-4-5-16(13-26)12-25-8-1-2-9-25/h3,6-7,11,14-16H,1-2,4-5,8-10,12-13H2
• InChIKey: XMTGVLHLAIZGGN-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]-3-(pyrrolidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidine
• 别名: 6-(3-fluorophenyl)-3-{[3-(1-pyrrolidinylmethyl)-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): -0.30345473
• LogD (pH = 7.4): 0.8373625
• Log P: 3.121783
• 摩尔折射率: 124.9536 cm^3
• 极化性: 43.90502 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.86
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4