1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 599562
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(noc1CCC(=O)N1CC(c2cc(ncn2)O)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c26-17-11-16(21-13-22-17)15-7-4-10-25(12-15)19(27)9-8-18-23-20(24-28-18)14-5-2-1-3-6-14/h1-3,5-6,11,13,15H,4,7-10,12H2,(H,21,22,26)
• InChIKey: ORDVMFRHZFYBMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 6-{1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7293837
• LogD (pH = 7.4): 2.7293663
• Log P: 2.7293866
• 摩尔折射率: 114.2272 cm^3
• 极化性: 39.35854 Å^3
• 极化表面积: 105.24 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: 7
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.09
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5