5-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}pyrazin-2-ol

• ChemBase编号: 391398
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)c2ncc(nc2)O)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C20H23N3O4/c1-13(2)27-16-7-3-5-14(9-16)19(25)15-6-4-8-23(12-15)20(26)17-10-22-18(24)11-21-17/h3,5,7,9-11,13,15H,4,6,8,12H2,1-2H3,(H,22,24)
• InChIKey: HAFVFYWQHXWIFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}pyrazin-2-ol
• IUPAC传统名: 5-[3-(3-isopropoxybenzoyl)piperidine-1-carbonyl]pyrazin-2-ol
• 别名: {1-[(5-hydroxypyrazin-2-yl)carbonyl]piperidin-3-yl}(3-isopropoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 9.695623
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1115775
• LogD (pH = 7.4): 2.109444
• Log P: 2.1116047
• 摩尔折射率: 100.214 cm^3
• 极化性: 38.186176 Å^3
• 极化表面积: 92.62 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: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.18
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 5