2-(2-{1-[3-(4-methylphenyl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 684619
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CCc2ccc(cc2)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C20H26N4O2/c1-15-4-6-16(7-5-15)8-9-19(26)23-11-2-3-17(13-23)20-22-10-12-24(20)14-18(21)25/h4-7,10,12,17H,2-3,8-9,11,13-14H2,1H3,(H2,21,25)
• InChIKey: IVVKMWMSSYPBEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.29
• LOG S: -2.89
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 100.4646 cm^3
• 极化性: 38.60338 Å^3
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.686827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9048319
• LogD (pH = 7.4): 1.5096881
• Log P: 1.5343148