N-[2-(5-methylfuran-2-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 593673
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: N1(C(CCC(=O)NCCc2oc(cc2)C)CCCC1)C
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1ccc(o1)C
• InChI: InChI=1S/C16H26N2O2/c1-13-6-8-15(20-13)10-11-17-16(19)9-7-14-5-3-4-12-18(14)2/h6,8,14H,3-5,7,9-12H2,1-2H3,(H,17,19)
• InChIKey: GXFVKUAALYDXHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[2-(5-methyl-2-furyl)ethyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.703577
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.8227679
• LogD (pH = 7.4): -0.5456067
• Log P: 1.5649341
• 摩尔折射率: 81.0768 cm^3
• 极化性: 31.218187 Å^3
• 极化表面积: 45.48 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: 1
• Log P: 2.1
• LOG S: -3.02
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6