5-[1-(piperidin-1-yl)ethyl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)furan-2-carboxamide

• ChemBase编号: 671841
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(oc(cc1)C(N1CCCCC1)C)C(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1ccc(o1)C(N1CCCCC1)C)CC#C
• InChI: InChI=1S/C18H24N2O2/c1-4-11-20(12-5-2)18(21)17-10-9-16(22-17)15(3)19-13-7-6-8-14-19/h1,5,9-10,15H,2,6-8,11-14H2,3H3
• InChIKey: AGLLMKCGLLYZNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(piperidin-1-yl)ethyl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: 5-[1-(piperidin-1-yl)ethyl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)furan-2-carboxamide
• 别名: N-allyl-5-(1-piperidin-1-ylethyl)-N-prop-2-yn-1-yl-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.07695953
• LogD (pH = 7.4): 1.6902498
• Log P: 2.4191568
• 摩尔折射率: 89.0446 cm^3
• 极化性: 33.425465 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.52
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7