1-(3-methylphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine

• ChemBase编号: 635284
• 分子式: C16H23N5S
• 平均质量: 317.45232
• 单一同位素质量: 317.16741676
• SMILES: n1c([nH]nc1)SCCNC1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C16H23N5S/c1-13-3-2-4-15(11-13)21-8-5-14(6-9-21)17-7-10-22-16-18-12-19-20-16/h2-4,11-12,14,17H,5-10H2,1H3,(H,18,19,20)
• InChIKey: VUULYKXVNXPUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(3-methylphenyl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]piperidin-4-amine
• 别名: 1-(3-methylphenyl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 7.216835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31495973
• LogD (pH = 7.4): 0.85526013
• Log P: 1.0036743
• 摩尔折射率: 95.0701 cm^3
• 极化性: 35.51173 Å^3
• 极化表面积: 56.84 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: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -2.98
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6