1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 585306
• 分子式: C22H26N4S
• 平均质量: 378.53364
• 单一同位素质量: 378.18781785
• SMILES: c1(ncc(s1)CN1CCN(Cc2ncccc2C)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C22H26N4S/c1-17-6-3-4-8-20(17)22-24-14-19(27-22)15-25-10-12-26(13-11-25)16-21-18(2)7-5-9-23-21/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: JXUVUCSKHMEYGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2404091
• LogD (pH = 7.4): 3.8782914
• Log P: 4.19288
• 摩尔折射率: 122.7608 cm^3
• 极化性: 44.0016 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.13
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5