1-(3-methylfuran-2-carbonyl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide

• ChemBase编号: 416617
• 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)Nc2cnc(cc2)C)CNCC1
• Canonical SMILES: Cc1ccc(cn1)NC(=O)C1CNCCN1C(=O)c1occc1C
• InChI: InChI=1S/C17H20N4O3/c1-11-5-8-24-15(11)17(23)21-7-6-18-10-14(21)16(22)20-13-4-3-12(2)19-9-13/h3-5,8-9,14,18H,6-7,10H2,1-2H3,(H,20,22)
• InChIKey: UXTUUDUXHJFYIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylfuran-2-carbonyl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• IUPAC传统名: 1-(3-methylfuran-2-carbonyl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• 别名: 1-(3-methyl-2-furoyl)-N-(6-methyl-3-pyridinyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.212633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3376474
• LogD (pH = 7.4): 0.17911309
• Log P: 0.34691715
• 摩尔折射率: 89.6591 cm^3
• 极化性: 33.501358 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.45
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 3