1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(1-methyl-1H-imidazol-5-yl)methyl]piperazine

• ChemBase编号: 519134
• 分子式: C14H21N5S
• 平均质量: 291.41504
• 单一同位素质量: 291.1517667
• SMILES: c1(n(cnc1)C)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1cncn1C
• InChI: InChI=1S/C14H21N5S/c1-12-16-13(10-20-12)8-18-3-5-19(6-4-18)9-14-7-15-11-17(14)2/h7,10-11H,3-6,8-9H2,1-2H3
• InChIKey: NVTYHCIWFCJKIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1530908
• LogD (pH = 7.4): 0.22113515
• Log P: 0.37477183
• 摩尔折射率: 82.1193 cm^3
• 极化性: 31.40312 Å^3
• 极化表面积: 37.19 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: -1.09
• LOG S: 0.54
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4