3-[(4-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 737635
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n1(c(nnc1SCCOC)C1CCN(Cc2cnccc2)CC1)C
• Canonical SMILES: COCCSc1nnc(n1C)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C17H25N5OS/c1-21-16(19-20-17(21)24-11-10-23-2)15-5-8-22(9-6-15)13-14-4-3-7-18-12-14/h3-4,7,12,15H,5-6,8-11,13H2,1-2H3
• InChIKey: OMUBONBEXCAJQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3546293
• LogD (pH = 7.4): 0.41926688
• Log P: 1.2402977
• 摩尔折射率: 100.2273 cm^3
• 极化性: 37.774387 Å^3
• 极化表面积: 56.07 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: 6
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.93
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6