6-oxo-N-[2-(pyridin-3-yloxy)phenyl]piperazine-2-carboxamide

• ChemBase编号: 736511
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: C(=O)(C1NC(=O)CNC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C1CNCC(N1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C16H16N4O3/c21-15-10-18-9-13(19-15)16(22)20-12-5-1-2-6-14(12)23-11-4-3-7-17-8-11/h1-8,13,18H,9-10H2,(H,19,21)(H,20,22)
• InChIKey: RBWLRKOSPCTGBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[2-(pyridin-3-yloxy)phenyl]piperazine-2-carboxamide
• IUPAC传统名: 6-oxo-N-[2-(pyridin-3-yloxy)phenyl]piperazine-2-carboxamide
• 别名: 6-oxo-N-[2-(pyridin-3-yloxy)phenyl]piperazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.348503
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0063498
• LogD (pH = 7.4): -0.10033815
• Log P: -0.0628304
• 摩尔折射率: 83.719 cm^3
• 极化性: 32.189922 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.71
• LOG S: -2.18
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4