2-(1-ethylpiperidin-4-yl)-N-[furan-2-yl(phenyl)methyl]acetamide

• ChemBase编号: 611136
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(C(NC(=O)CC2CCN(CC2)CC)c2ccccc2)occc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C20H26N2O2/c1-2-22-12-10-16(11-13-22)15-19(23)21-20(18-9-6-14-24-18)17-7-4-3-5-8-17/h3-9,14,16,20H,2,10-13,15H2,1H3,(H,21,23)
• InChIKey: ARMFLQJBYBAQMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[furan-2-yl(phenyl)methyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[furan-2-yl(phenyl)methyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[2-furyl(phenyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.648091
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4300205
• LogD (pH = 7.4): 1.1402352
• Log P: 2.794383
• 摩尔折射率: 95.6989 cm^3
• 极化性: 37.204052 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: 3.05
• LOG S: -4.18
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6