N-[2-(2-methoxyphenyl)ethyl]-2-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]acetamide

• ChemBase编号: 599415
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(ccn1)C)C1CCN(CC(=O)NCCc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)CN1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H28N4O2/c1-23-14-11-22-20(23)17-8-12-24(13-9-17)15-19(25)21-10-7-16-5-3-4-6-18(16)26-2/h3-6,11,14,17H,7-10,12-13,15H2,1-2H3,(H,21,25)
• InChIKey: DNYKOQYQWKTJJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(1-methylimidazol-2-yl)piperidin-1-yl]acetamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.465105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2414954
• LogD (pH = 7.4): 1.0510051
• Log P: 1.4383222
• 摩尔折射率: 102.7108 cm^3
• 极化性: 39.515564 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7