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

• ChemBase编号: 481479
• 分子式: C24H30N4OS
• 平均质量: 422.5862
• 单一同位素质量: 422.2140326
• SMILES: c1(c(n2c(n1)scc2)CN1C(CCc2ccccc2)CCCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCCC1CCc1ccccc1)ccs2)N1CCCC1
• InChI: InChI=1S/C24H30N4OS/c29-23(26-13-6-7-14-26)22-21(28-16-17-30-24(28)25-22)18-27-15-5-4-10-20(27)12-11-19-8-2-1-3-9-19/h1-3,8-9,16-17,20H,4-7,10-15,18H2
• InChIKey: DOFNBLMYXBHVHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenylethyl)-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine
• IUPAC传统名: 2-(2-phenylethyl)-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine
• 别名: 5-{[2-(2-phenylethyl)-1-piperidinyl]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): 1.4552747
• LogD (pH = 7.4): 3.22928
• Log P: 4.112125
• 摩尔折射率: 133.7542 cm^3
• 极化性: 46.49387 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.45
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6