1-{2-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one

• ChemBase编号: 840009
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncnc(c1)O)CN1CCCCC1=O
• InChI: InChI=1S/C16H22N4O3/c21-14-9-13(17-11-18-14)12-4-7-19(8-5-12)16(23)10-20-6-2-1-3-15(20)22/h9,11-12H,1-8,10H2,(H,17,18,21)
• InChIKey: WMAULOOCNGAYEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• 别名: 1-{2-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 11.725292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.024520384
• LogD (pH = 7.4): -0.024537845
• Log P: -0.02451755
• 摩尔折射率: 84.8022 cm^3
• 极化性: 32.261543 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 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: -2.0
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3