1-{4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 562257
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: n1nc(cn1CC1CCN(C(=O)CSC)CC1)CCCC
• Canonical SMILES: CCCCc1nnn(c1)CC1CCN(CC1)C(=O)CSC
• InChI: InChI=1S/C15H26N4OS/c1-3-4-5-14-11-19(17-16-14)10-13-6-8-18(9-7-13)15(20)12-21-2/h11,13H,3-10,12H2,1-2H3
• InChIKey: CDBBUYRQSIIOPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-butyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: 4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(methylthio)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0691445
• LogD (pH = 7.4): 2.0691493
• Log P: 2.0691493
• 摩尔折射率: 98.7593 cm^3
• 极化性: 33.59305 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.85
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7