4-(5-methylpyridin-2-yl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-4-ol

• ChemBase编号: 482628
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc(N2CCC(c3ncc(cc3)C)(CC2)O)cnc1)C(=O)N1CCCC1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H25N5O2/c1-15-4-5-17(22-12-15)20(27)6-10-24(11-7-20)18-14-21-13-16(23-18)19(26)25-8-2-3-9-25/h4-5,12-14,27H,2-3,6-11H2,1H3
• InChIKey: KWGHPYVZBLNEFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.85935247
• LogD (pH = 7.4): 0.9762098
• Log P: 0.9779433
• 摩尔折射率: 103.2659 cm^3
• 极化性: 38.7268 Å^3
• 极化表面积: 82.45 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: 1
• Log P: 0.33
• LOG S: -3.47
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3