1-[4-(pyridin-4-yl)piperidin-1-yl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one

• ChemBase编号: 564489
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: n1c(n[nH]c1)SCC(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)CSc1n[nH]cn1
• InChI: InChI=1S/C14H17N5OS/c20-13(9-21-14-16-10-17-18-14)19-7-3-12(4-8-19)11-1-5-15-6-2-11/h1-2,5-6,10,12H,3-4,7-9H2,(H,16,17,18)
• InChIKey: ZFXKWYIOOBTCNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-4-yl)piperidin-1-yl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(pyridin-4-yl)piperidin-1-yl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
• 别名: 4-{1-[(1H-1,2,4-triazol-3-ylthio)acetyl]piperidin-4-yl}pyridine

理论计算性质

JChem

• Acid pKa: 9.061902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64322424
• LogD (pH = 7.4): 0.7476061
• Log P: 0.758489
• 摩尔折射率: 84.1009 cm^3
• 极化性: 31.418776 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -0.97
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4