3-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase编号: 462938
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: C1(=O)N(C2CCN(C(=O)c3ccc(c4n[nH]cc4)cc3)CC2)CCO1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C18H20N4O3/c23-17(14-3-1-13(2-4-14)16-5-8-19-20-16)21-9-6-15(7-10-21)22-11-12-25-18(22)24/h1-5,8,15H,6-7,9-12H2,(H,19,20)
• InChIKey: FWSQVXAYVDMXLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• 别名: 3-{1-[4-(1H-pyrazol-3-yl)benzoyl]-4-piperidinyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.759285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3098159
• LogD (pH = 7.4): 1.3099626
• Log P: 1.3099645
• 摩尔折射率: 92.7583 cm^3
• 极化性: 36.09739 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.18
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3