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

• ChemBase编号: 691583
• 分子式: C14H20N4S
• 平均质量: 276.4004
• 单一同位素质量: 276.14086766
• SMILES: c1(n(ccn1)C)C1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C14H20N4S/c1-11-16-13(10-19-11)9-18-6-3-12(4-7-18)14-15-5-8-17(14)2/h5,8,10,12H,3-4,6-7,9H2,1-2H3
• InChIKey: SCQZQAXJOJXDMR-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-2-yl)piperidine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(1-methylimidazol-2-yl)piperidine
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1474023
• LogD (pH = 7.4): 0.8967979
• Log P: 1.275945
• 摩尔折射率: 77.816 cm^3
• 极化性: 29.800348 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: 0.78
• LOG S: -0.87
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3