1-(3-methylfuran-2-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 646548
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)c2c(cco2)C)C(C(=O)NCc2ccncc2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1occc1C)NCc1ccncc1
• InChI: InChI=1S/C17H20N4O3/c1-12-4-9-24-15(12)17(23)21-8-7-19-11-14(21)16(22)20-10-13-2-5-18-6-3-13/h2-6,9,14,19H,7-8,10-11H2,1H3,(H,20,22)
• InChIKey: UARZNALTTVDWNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylfuran-2-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(3-methylfuran-2-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 1-(3-methyl-2-furoyl)-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.471209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7589926
• LogD (pH = 7.4): -0.24548957
• Log P: -0.07754835
• 摩尔折射率: 88.1218 cm^3
• 极化性: 33.5825 Å^3
• 极化表面积: 87.47 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: -0.41
• LOG S: -1.25
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 4