6-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}naphthalen-2-ol

• ChemBase编号: 315462
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(nnc[nH]1)C1CCN(Cc2cc3c(cc(cc3)O)cc2)CC1
• Canonical SMILES: Oc1ccc2c(c1)ccc(c2)CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C18H20N4O/c23-17-4-3-15-9-13(1-2-16(15)10-17)11-22-7-5-14(6-8-22)18-19-12-20-21-18/h1-4,9-10,12,14,23H,5-8,11H2,(H,19,20,21)
• InChIKey: RIEIRESAINVJJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}naphthalen-2-ol
• IUPAC传统名: 6-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}naphthalen-2-ol
• 别名: 6-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-naphthol

理论计算性质

JChem

• Acid pKa: 9.799756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2637764
• LogD (pH = 7.4): 0.34859213
• Log P: 1.5601285
• 摩尔折射率: 92.4397 cm^3
• 极化性: 35.74852 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -1.39
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3