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

• ChemBase编号: 450498
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)COc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-5-6-17(10-15(14)2)27-13-19(26)23-8-3-4-16(11-23)20-22-7-9-24(20)12-18(21)25/h5-7,9-10,16H,3-4,8,11-13H2,1-2H3,(H2,21,25)
• InChIKey: IMSDLYHHZBYRAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.576592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65624857
• LogD (pH = 7.4): 1.2611046
• Log P: 1.2857313
• 摩尔折射率: 102.145 cm^3
• 极化性: 39.218525 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: 0.87
• LOG S: -2.64
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 6