4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[2-(1-methyl-1H-imidazol-2-yl)ethyl]benzamide

• ChemBase编号: 582589
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(n(ccn1)C)CCNC(=O)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCCc1nccn1C
• InChI: InChI=1S/C21H28N4O4/c1-15(26)25-11-7-17(8-12-25)29-18-5-4-16(14-19(18)28-3)21(27)23-9-6-20-22-10-13-24(20)2/h4-5,10,13-14,17H,6-9,11-12H2,1-3H3,(H,23,27)
• InChIKey: OQKXCAHGRDVGHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[2-(1-methyl-1H-imidazol-2-yl)ethyl]benzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
• 别名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[2-(1-methyl-1H-imidazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.69904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5945129
• LogD (pH = 7.4): 0.089452334
• Log P: 0.12577845
• 摩尔折射率: 109.1723 cm^3
• 极化性: 41.615547 Å^3
• 极化表面积: 85.69 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.69
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7