4-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-1-(thiophen-3-ylmethyl)piperidine

• ChemBase编号: 401637
• 分子式: C16H24N4OS2
• 平均质量: 352.51796
• 单一同位素质量: 352.13915341
• SMILES: n1(c(nnc1SCCOC)C1CCN(Cc2cscc2)CC1)C
• Canonical SMILES: COCCSc1nnc(n1C)C1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C16H24N4OS2/c1-19-15(17-18-16(19)23-10-8-21-2)14-3-6-20(7-4-14)11-13-5-9-22-12-13/h5,9,12,14H,3-4,6-8,10-11H2,1-2H3
• InChIKey: PKXGOVLKALSNGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-1-(thiophen-3-ylmethyl)piperidine
• IUPAC传统名: 4-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-1-(thiophen-3-ylmethyl)piperidine
• 别名: 4-{5-[(2-methoxyethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-1-(3-thienylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.60755646
• LogD (pH = 7.4): 1.1494726
• Log P: 2.2384121
• 摩尔折射率: 99.49 cm^3
• 极化性: 37.33455 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -3.8
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6