2-(2-{1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 615077
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(ncc1)C1CCN(C(=O)COc2cc(c(cc2)C)C)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-3-4-17(11-15(14)2)27-13-19(26)23-8-5-16(6-9-23)20-22-7-10-24(20)12-18(21)25/h3-4,7,10-11,16H,5-6,8-9,12-13H2,1-2H3,(H2,21,25)
• InChIKey: RFNBNAWAFATXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[(3,4-dimethylphenoxy)acetyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.565816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48622957
• LogD (pH = 7.4): 1.1037041
• Log P: 1.1298238
• 摩尔折射率: 102.299 cm^3
• 极化性: 39.218613 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.61
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 6