6-methyl-2-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridin-3-ol

• ChemBase编号: 580926
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(Cc2nc(ccc2O)C)CC1
• Canonical SMILES: Cc1ccc(c(n1)CN1CCC(CC1)c1[nH]nc(c1)C(C)C)O
• InChI: InChI=1S/C18H26N4O/c1-12(2)15-10-16(21-20-15)14-6-8-22(9-7-14)11-17-18(23)5-4-13(3)19-17/h4-5,10,12,14,23H,6-9,11H2,1-3H3,(H,20,21)
• InChIKey: RUAITGGOYNJMIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridin-3-ol
• IUPAC传统名: 2-{[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}-6-methylpyridin-3-ol
• 别名: 2-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.545117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2280239
• LogD (pH = 7.4): 1.5130818
• Log P: 1.8641224
• 摩尔折射率: 92.7144 cm^3
• 极化性: 35.41 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -2.33
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4