4-(furan-2-carbonyl)-N-(2,4,6-trimethylpyridin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 736948
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(=O)(Nc1c(nc(cc1C)C)C)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C18H22N4O3/c1-12-11-13(2)19-14(3)16(12)20-18(24)22-8-6-21(7-9-22)17(23)15-5-4-10-25-15/h4-5,10-11H,6-9H2,1-3H3,(H,20,24)
• InChIKey: QGFCAHDIYFOFRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-carbonyl)-N-(2,4,6-trimethylpyridin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(furan-2-carbonyl)-N-(2,4,6-trimethylpyridin-3-yl)piperazine-1-carboxamide
• 别名: 4-(2-furoyl)-N-(2,4,6-trimethylpyridin-3-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.693232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28134963
• LogD (pH = 7.4): 0.7931436
• Log P: 0.87168705
• 摩尔折射率: 94.8411 cm^3
• 极化性: 34.883324 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.81
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 2