1-methyl-4-{2-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}piperidine

• ChemBase编号: 565990
• 分子式: C19H22N4S
• 平均质量: 338.46978
• 单一同位素质量: 338.15651772
• SMILES: c1(c2n(C3CCN(CC3)C)ccn2)sc(nc1)c1c(C)cccc1
• Canonical SMILES: CN1CCC(CC1)n1ccnc1c1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C19H22N4S/c1-14-5-3-4-6-16(14)19-21-13-17(24-19)18-20-9-12-23(18)15-7-10-22(2)11-8-15/h3-6,9,12-13,15H,7-8,10-11H2,1-2H3
• InChIKey: UZWJVHOGIHRUOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}piperidine
• IUPAC传统名: 1-methyl-4-{2-[2-(2-methylphenyl)-1,3-thiazol-5-yl]imidazol-1-yl}piperidine
• 别名: 1-methyl-4-{2-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.054026347
• LogD (pH = 7.4): 1.5742399
• Log P: 3.3237188
• 摩尔折射率: 119.5975 cm^3
• 极化性: 39.029892 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.72
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3