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

• ChemBase编号: 858888
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2ccc(cc2)O)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C17H24N4OS/c1-20-16(18-19-17(20)23-2)11-13-7-9-21(10-8-13)12-14-3-5-15(22)6-4-14/h3-6,13,22H,7-12H2,1-2H3
• InChIKey: DARDDWLLTBOADL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.559602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3588161
• LogD (pH = 7.4): 1.3499428
• Log P: 2.3572378
• 摩尔折射率: 97.6935 cm^3
• 极化性: 36.73976 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.46
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5