6-oxo-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}piperazine-2-carboxamide

• ChemBase编号: 738451
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1C(C(=O)Nc2ccc(CCc3ncccc3)cc2)CNCC1=O
• Canonical SMILES: O=C1CNCC(N1)C(=O)Nc1ccc(cc1)CCc1ccccn1
• InChI: InChI=1S/C18H20N4O2/c23-17-12-19-11-16(22-17)18(24)21-15-8-5-13(6-9-15)4-7-14-3-1-2-10-20-14/h1-3,5-6,8-10,16,19H,4,7,11-12H2,(H,21,24)(H,22,23)
• InChIKey: AMVWQKODMGIQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}piperazine-2-carboxamide
• IUPAC传统名: 6-oxo-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}piperazine-2-carboxamide
• 别名: 6-oxo-N-[4-(2-pyridin-2-ylethyl)phenyl]piperazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.999952
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.3774025
• LogD (pH = 7.4): 0.8043828
• Log P: 0.84716105
• 摩尔折射率: 91.3926 cm^3
• 极化性: 34.964054 Å^3
• 极化表面积: 83.12 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: 4
• 质子供体: 3
• Log P: 0.05
• LOG S: -1.62
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5