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

• ChemBase编号: 482980
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CCN2CCCCCCC2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)CCN1CCCCCCC1
• InChI: InChI=1S/C20H32N4O2/c1-16-21-18(14-19(25)22-16)17-8-7-12-24(15-17)20(26)9-13-23-10-5-3-2-4-6-11-23/h14,17H,2-13,15H2,1H3,(H,21,22,25)
• InChIKey: OAICFAYZIKVYEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(azocan-1-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 6-{1-[3-(1-azocanyl)propanoyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.098151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8829364
• LogD (pH = 7.4): 0.13679683
• Log P: 2.702512
• 摩尔折射率: 103.5485 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: 1.77
• LOG S: -3.34
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4