pyridin-2-yl[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]methanol

• ChemBase编号: 579882
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(C(=O)N2CCC(C(c3ncccc3)O)CC2)ncn[nH]1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C14H17N5O2/c20-12(11-3-1-2-6-15-11)10-4-7-19(8-5-10)14(21)13-16-9-17-18-13/h1-3,6,9-10,12,20H,4-5,7-8H2,(H,16,17,18)
• InChIKey: RTBKVVBWGSEALD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridin-2-yl[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]methanol
• IUPAC传统名: pyridin-2-yl[1-(2H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]methanol
• 别名: pyridin-2-yl[1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 6.177244
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28665665
• LogD (pH = 7.4): -1.262187
• Log P: -0.32158244
• 摩尔折射率: 77.4896 cm^3
• 极化性: 28.78729 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.55
• LOG S: 0.02
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3