1-[1-(5-hydroxypyrazine-2-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase编号: 385283
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: C(=O)(N1CCC(CC1)(C(=O)C)c1ccccc1)c1ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C18H19N3O3/c1-13(22)18(14-5-3-2-4-6-14)7-9-21(10-8-18)17(24)15-11-20-16(23)12-19-15/h2-6,11-12H,7-10H2,1H3,(H,20,23)
• InChIKey: NVYZMTHQHQPTBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-hydroxypyrazine-2-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-(5-hydroxypyrazine-2-carbonyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-{1-[(5-hydroxy-2-pyrazinyl)carbonyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 9.69613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6051631
• LogD (pH = 7.4): 1.603032
• Log P: 1.6051904
• 摩尔折射率: 89.0674 cm^3
• 极化性: 33.83248 Å^3
• 极化表面积: 83.39 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: 0.45
• LOG S: -1.96
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3