[1-({1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase编号: 745972
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: C(=O)(N1CC(Cn2nnc(c2)CO)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)Cn1nnc(c1)CO
• InChI: InChI=1S/C16H21N5O2S/c1-24-15-14(5-2-6-17-15)16(23)20-7-3-4-12(8-20)9-21-10-13(11-22)18-19-21/h2,5-6,10,12,22H,3-4,7-9,11H2,1H3
• InChIKey: ASUSAGDWALGOKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC传统名: [1-({1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methanol
• 别名: {1-[(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinyl)methyl]-1H-1,2,3-triazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.9048605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94910973
• LogD (pH = 7.4): 0.94938314
• Log P: 0.9493868
• 摩尔折射率: 105.6396 cm^3
• 极化性: 35.513157 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.1
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5