1-(oxane-4-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 316752
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(C(=O)NCc2ncccc2)CNCC1)C(=O)C1CCOCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)C1CCOCC1)NCc1ccccn1
• InChI: InChI=1S/C17H24N4O3/c22-16(20-11-14-3-1-2-6-19-14)15-12-18-7-8-21(15)17(23)13-4-9-24-10-5-13/h1-3,6,13,15,18H,4-5,7-12H2,(H,20,22)
• InChIKey: HICRVODBAUOBDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxane-4-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(oxane-4-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: N-(2-pyridinylmethyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.488552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5937014
• LogD (pH = 7.4): -1.1698158
• Log P: -1.0029131
• 摩尔折射率: 88.2477 cm^3
• 极化性: 34.732533 Å^3
• 极化表面积: 83.56 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: 2
• Log P: -0.95
• LOG S: -0.82
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4