1-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 546506
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: n1(c(nnc1C1CCN(C(=O)CSC)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: CSCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C17H29N5O2S/c1-20-15(11-21-7-5-14(23)6-8-21)18-19-17(20)13-3-9-22(10-4-13)16(24)12-25-2/h13-14,23H,3-12H2,1-2H3
• InChIKey: PMEICWVIVUYAKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(methylsulfanyl)ethanone
• 别名: 1-[(4-methyl-5-{1-[(methylthio)acetyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0439105
• LogD (pH = 7.4): -1.1400125
• Log P: -1.0992174
• 摩尔折射率: 102.6381 cm^3
• 极化性: 38.790817 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.92
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5