4-{[4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}pyridin-2-ol

• ChemBase编号: 758808
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1n(cc(n1)C1CCCCC1)C1CCN(Cc2cc(ncc2)O)CC1
• Canonical SMILES: Oc1nccc(c1)CN1CCC(CC1)n1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C19H27N5O/c25-19-12-15(6-9-20-19)13-23-10-7-17(8-11-23)24-14-18(21-22-24)16-4-2-1-3-5-16/h6,9,12,14,16-17H,1-5,7-8,10-11,13H2,(H,20,25)
• InChIKey: YZXTWKNMHLLYLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}pyridin-2-ol
• IUPAC传统名: 4-{[4-(4-cyclohexyl-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}pyridin-2-ol
• 别名: 4-{[4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]methyl}-2-pyridinol

理论计算性质

JChem

• Acid pKa: 11.099886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92037743
• LogD (pH = 7.4): 2.6219938
• Log P: 3.0896015
• 摩尔折射率: 109.3133 cm^3
• 极化性: 37.56957 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.81
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4