1-(2-butoxyacetyl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 397064
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(C(=O)NCc2cnccc2)CNCC1)C(=O)COCCCC
• Canonical SMILES: CCCCOCC(=O)N1CCNCC1C(=O)NCc1cccnc1
• InChI: InChI=1S/C17H26N4O3/c1-2-3-9-24-13-16(22)21-8-7-19-12-15(21)17(23)20-11-14-5-4-6-18-10-14/h4-6,10,15,19H,2-3,7-9,11-13H2,1H3,(H,20,23)
• InChIKey: ZQFBMQMAXFIXCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-butoxyacetyl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(2-butoxyacetyl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• 别名: 1-(butoxyacetyl)-N-(3-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.935968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0008547
• LogD (pH = 7.4): -0.5232632
• Log P: -0.35561335
• 摩尔折射率: 90.3462 cm^3
• 极化性: 35.451855 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -0.76
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8