1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one

• ChemBase编号: 497509
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H32N4O2/c1-14(2)23-9-6-16(7-10-23)11-20(26)24-8-4-5-17(13-24)18-12-19(25)22-15(3)21-18/h12,14,16-17H,4-11,13H2,1-3H3,(H,21,22,25)
• InChIKey: JYLROWBZLQODQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(1-isopropylpiperidin-4-yl)ethanone
• 别名: 6-{1-[(1-isopropyl-4-piperidinyl)acetyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.020067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0624379
• LogD (pH = 7.4): 0.43618265
• Log P: 2.3615494
• 摩尔折射率: 103.5449 cm^3
• 极化性: 39.811493 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.67
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4