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

• ChemBase编号: 563346
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n1(c(nnc1SCCOC)C1CCN(Cc2ncccc2)CC1)C
• Canonical SMILES: COCCSc1nnc(n1C)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C17H25N5OS/c1-21-16(19-20-17(21)24-12-11-23-2)14-6-9-22(10-7-14)13-15-5-3-4-8-18-15/h3-5,8,14H,6-7,9-13H2,1-2H3
• InChIKey: RIDGHRWZSUFJCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 2-[(4-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridine
• 别名: 2-[(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): -0.5628051
• LogD (pH = 7.4): 1.0258843
• Log P: 1.3217696
• 摩尔折射率: 99.7051 cm^3
• 极化性: 37.77522 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: -3.27
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6