(2S)-4-methyl-2-phenyl-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazine

• ChemBase编号: 604338
• 分子式: C23H22N4OS
• 平均质量: 402.51198
• 单一同位素质量: 402.15143234
• SMILES: c1(n2c(nc(c2)c2ccccc2)sc1)C(=O)N1[C@H](CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)C(=O)c1csc2n1cc(n2)c1ccccc1
• InChI: InChI=1S/C23H22N4OS/c1-25-12-13-26(20(15-25)18-10-6-3-7-11-18)22(28)21-16-29-23-24-19(14-27(21)23)17-8-4-2-5-9-17/h2-11,14,16,20H,12-13,15H2,1H3/t20-/m1/s1
• InChIKey: KCDGWSJFJKICGW-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-phenyl-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazine
• IUPAC传统名: (2S)-4-methyl-2-phenyl-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazine
• 别名: 3-{[(2S)-4-methyl-2-phenyl-1-piperazinyl]carbonyl}-6-phenylimidazo[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): 2.4299185
• LogD (pH = 7.4): 3.593077
• Log P: 3.6756797
• 摩尔折射率: 127.3588 cm^3
• 极化性: 45.37203 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.2
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3