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

• ChemBase编号: 483310
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: c1(c(n2c(n1)scc2)CN1CC(c2ccccc2)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCC(C1)c1ccccc1)ccs2)N1CCCC1
• InChI: InChI=1S/C22H26N4OS/c27-21(25-11-4-5-12-25)20-19(26-13-14-28-22(26)23-20)16-24-10-6-9-18(15-24)17-7-2-1-3-8-17/h1-3,7-8,13-14,18H,4-6,9-12,15-16H2
• InChIKey: LEWSJZVQZZGTJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-phenyl-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine
• 别名: 5-[(3-phenyl-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): 0.57910705
• LogD (pH = 7.4): 2.3479614
• Log P: 3.0934317
• 摩尔折射率: 124.682 cm^3
• 极化性: 42.810513 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: 2.99
• LOG S: -4.56
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4