6-methyl-2-({4-[6-(propan-2-yl)pyridin-2-yl]piperazin-1-yl}methyl)pyridin-3-ol

• ChemBase编号: 464150
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(N2CCN(Cc3nc(ccc3O)C)CC2)cccc1C(C)C
• Canonical SMILES: Cc1ccc(c(n1)CN1CCN(CC1)c1cccc(n1)C(C)C)O
• InChI: InChI=1S/C19H26N4O/c1-14(2)16-5-4-6-19(21-16)23-11-9-22(10-12-23)13-17-18(24)8-7-15(3)20-17/h4-8,14,24H,9-13H2,1-3H3
• InChIKey: RLBUQEGSDNCLKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({4-[6-(propan-2-yl)pyridin-2-yl]piperazin-1-yl}methyl)pyridin-3-ol
• IUPAC传统名: 2-{[4-(6-isopropylpyridin-2-yl)piperazin-1-yl]methyl}-6-methylpyridin-3-ol
• 别名: 2-{[4-(6-isopropylpyridin-2-yl)piperazin-1-yl]methyl}-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.361647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9833197
• LogD (pH = 7.4): 2.885483
• Log P: 2.8940628
• 摩尔折射率: 96.9921 cm^3
• 极化性: 37.087334 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 2.6
• LOG S: -2.79
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4