1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 454108
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C22H28N4O3/c1-17-4-5-19(24-15-17)22(28)6-9-26(10-7-22)21(27)20(18-3-2-8-23-16-18)25-11-13-29-14-12-25/h2-5,8,15-16,20,28H,6-7,9-14H2,1H3
• InChIKey: JYZNRXISLROSRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• 别名: 4-(5-methylpyridin-2-yl)-1-[morpholin-4-yl(pyridin-3-yl)acetyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397592
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1539827
• LogD (pH = 7.4): 0.45212337
• Log P: 0.45671952
• 摩尔折射率: 109.7026 cm^3
• 极化性: 42.73302 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.13
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4