N-(2,6-dimethylpyridin-3-yl)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

• ChemBase编号: 582789
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C(=O)(N1CC(N(Cc2cocc2)CC1)CCO)Nc1c(nc(cc1)C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)Nc1ccc(nc1C)C
• InChI: InChI=1S/C19H26N4O3/c1-14-3-4-18(15(2)20-14)21-19(25)23-8-7-22(17(12-23)5-9-24)11-16-6-10-26-13-16/h3-4,6,10,13,17,24H,5,7-9,11-12H2,1-2H3,(H,21,25)
• InChIKey: HYTRXSMGHYLACR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylpyridin-3-yl)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(2,6-dimethylpyridin-3-yl)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• 别名: N-(2,6-dimethylpyridin-3-yl)-4-(3-furylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.536442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0063388
• LogD (pH = 7.4): 0.44452378
• Log P: 0.5112937
• 摩尔折射率: 100.4212 cm^3
• 极化性: 37.9163 Å^3
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.62
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 5