4-(4-{1-[2-(5-methylthiophen-2-yl)ethyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase编号: 642514
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c1(nnn(c1)C1CCNCC1)c1n(ccn1)CCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CCn1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C17H22N6S/c1-13-2-3-15(24-13)6-10-22-11-9-19-17(22)16-12-23(21-20-16)14-4-7-18-8-5-14/h2-3,9,11-12,14,18H,4-8,10H2,1H3
• InChIKey: IAHGQUSWXJCOLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5373881
• LogD (pH = 7.4): 0.14239256
• Log P: 2.7516913
• 摩尔折射率: 117.4801 cm^3
• 极化性: 36.812412 Å^3
• 极化表面积: 60.56 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: 1
• Log P: 1.43
• LOG S: -1.91
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5