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

• ChemBase编号: 546479
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CCCN2CCCCC2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)CCCN1CCCCC1
• InChI: InChI=1S/C19H30N4O2/c1-15-20-17(13-18(24)21-15)16-7-5-12-23(14-16)19(25)8-6-11-22-9-3-2-4-10-22/h13,16H,2-12,14H2,1H3,(H,20,21,24)
• InChIKey: FHWYDPJIYGIMKD-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]-4-(piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• 别名: 2-methyl-6-{1-[4-(1-piperidinyl)butanoyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.023365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3101817
• LogD (pH = 7.4): 0.15318023
• Log P: 2.1363332
• 摩尔折射率: 99.1015 cm^3
• 极化性: 37.971867 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.46
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5