1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-4-(piperidin-1-yl)butan-1-one

• ChemBase编号: 446688
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)CCCN2CCCCC2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)CCCN1CCCCC1
• InChI: InChI=1S/C18H28N4O2/c23-17-12-16(19-14-20-17)15-6-4-11-22(13-15)18(24)7-5-10-21-8-2-1-3-9-21/h12,14-15H,1-11,13H2,(H,19,20,23)
• InChIKey: NTJPQDUSGGWBNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• 别名: 6-{1-[4-(1-piperidinyl)butanoyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.769632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.742764
• LogD (pH = 7.4): -0.3697331
• Log P: 1.608964
• 摩尔折射率: 94.4771 cm^3
• 极化性: 36.20832 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: 0.58
• LOG S: -2.12
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5