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

• ChemBase编号: 407239
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C(=O)(N1C(C(=O)NCc2ncccc2)CNCC1)c1c(occ1)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1ccoc1C)NCc1ccccn1
• InChI: InChI=1S/C17H20N4O3/c1-12-14(5-9-24-12)17(23)21-8-7-18-11-15(21)16(22)20-10-13-4-2-3-6-19-13/h2-6,9,15,18H,7-8,10-11H2,1H3,(H,20,22)
• InChIKey: VGBBYRXZPMVDID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.970418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8197747
• LogD (pH = 7.4): -0.39652357
• Log P: -0.22993764
• 摩尔折射率: 87.8306 cm^3
• 极化性: 33.582767 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: -0.58
• LOG S: -1.11
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 4