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

• ChemBase编号: 649200
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2ccc(NC(=O)C)cc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C19H27N5OS/c1-14(25)20-17-6-4-16(5-7-17)13-24-10-8-15(9-11-24)12-18-21-22-19(26-3)23(18)2/h4-7,15H,8-13H2,1-3H3,(H,20,25)
• InChIKey: JVPFRIXYPTVJTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8870285
• LogD (pH = 7.4): 0.7936969
• Log P: 2.1909428
• 摩尔折射率: 110.5756 cm^3
• 极化性: 41.015537 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.08
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6