4-(4-fluorophenyl)-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 547008
• 分子式: C22H23FN4OS
• 平均质量: 410.5076232
• 单一同位素质量: 410.1576606
• SMILES: c1(c(n2c(n1)scc2)CN1CC=C(c2ccc(cc2)F)CC1)C(=O)N1CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H23FN4OS/c23-18-5-3-16(4-6-18)17-7-11-25(12-8-17)15-19-20(21(28)26-9-1-2-10-26)24-22-27(19)13-14-29-22/h3-7,13-14H,1-2,8-12,15H2
• InChIKey: PJJQROAITGQBOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(4-fluorophenyl)-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3,6-dihydro-2H-pyridine
• 别名: 5-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]methyl}-6-(1-pyrrolidinylcarbonyl)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): 1.6227359
• LogD (pH = 7.4): 2.9251637
• Log P: 3.0472412
• 摩尔折射率: 125.6714 cm^3
• 极化性: 42.39516 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: 2.88
• LOG S: -4.86
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4