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

• ChemBase编号: 401770
• 分子式: C14H20N4S
• 平均质量: 276.4004
• 单一同位素质量: 276.14086766
• SMILES: c1(C2CN(Cc3nc(sc3)C)CCC2)n(ccn1)C
• Canonical SMILES: Cc1scc(n1)CN1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C14H20N4S/c1-11-16-13(10-19-11)9-18-6-3-4-12(8-18)14-15-5-7-17(14)2/h5,7,10,12H,3-4,6,8-9H2,1-2H3
• InChIKey: QILBUBAOMYMIND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1-methylimidazol-2-yl)piperidine
• 别名: 3-(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): -1.0443716
• LogD (pH = 7.4): 0.9126258
• Log P: 1.4318523
• 摩尔折射率: 77.662 cm^3
• 极化性: 29.799976 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: 0.88
• LOG S: -0.96
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3