1-(1H-imidazol-4-ylmethyl)-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 341115
• 分子式: C14H22N6S
• 平均质量: 306.42968
• 单一同位素质量: 306.16266573
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2nc[nH]c2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C14H22N6S/c1-19-13(17-18-14(19)21-2)7-11-3-5-20(6-4-11)9-12-8-15-10-16-12/h8,10-11H,3-7,9H2,1-2H3,(H,15,16)
• InChIKey: FIZSYNKKOMYHJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0555539
• LogD (pH = 7.4): 0.47941345
• Log P: 0.9162344
• 摩尔折射率: 88.1452 cm^3
• 极化性: 32.957317 Å^3
• 极化表面积: 62.63 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: 0.16
• LOG S: -1.88
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5