3-[(1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)oxy]pyridine

• ChemBase编号: 416044
• 分子式: C18H19N5O3S
• 平均质量: 385.44016
• 单一同位素质量: 385.12086049
• SMILES: c1(C(=O)N2CCC(CC2)Oc2cnccc2)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H19N5O3S/c24-17(16-4-3-15(26-16)11-27-18-20-12-21-22-18)23-8-5-13(6-9-23)25-14-2-1-7-19-10-14/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,20,21,22)
• InChIKey: DQPIRPZMOLBWPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)oxy]pyridine
• IUPAC传统名: 3-[(1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)oxy]pyridine
• 别名: 3-[(1-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}piperidin-4-yl)oxy]pyridine

理论计算性质

JChem

• Acid pKa: 8.838035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31258467
• LogD (pH = 7.4): 0.36567682
• Log P: 0.38435796
• 摩尔折射率: 103.2445 cm^3
• 极化性: 38.394363 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.26
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6